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Guaisteine
Guaisteine ID: API-29017
CAS:103181-72-2
Supplier:APIchem

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SMILES:S1C(N(CC1)C(=O)CSC(=O)C)COc1c(OC)cccc1	ChemMol.com
FORMULA: C15H19NO4S2
MASS: 341.4457
EXACT MASS: 341.0755501
INTERATOMIC DISTANCES

              S   1      S   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    4.2636     0.0000 
   O   3    2.0886     4.8208     0.0000 
   O   4    3.0608     2.0000     2.9449     0.0000 
   O   5    3.5687     6.8179     2.0000     4.9083     0.0000 
   O   6    5.0902     1.7321     6.1572     3.6056     8.1427     0.0000 
   N   7    1.6180     2.6458     2.6767     1.7321     4.5981     3.6056 
   C   8    1.0000     3.5129     1.7320     2.0886     3.6056     4.5981 
   C   9    1.6180     3.0883     3.3318     2.6768     5.0903     3.5686 
   C  10    1.0000     4.0554     3.0609     3.3318     4.5513     4.5513 
   C  11    1.7820     3.8234     1.0000     1.9908     3.0000     5.1687 
   C  12    2.5876     1.7320     3.1718     1.0000     5.1687     3.0000 
   C  13    3.3317     1.0000     4.1646     1.7321     6.1572     2.0000 
   C  14    3.0883     5.3402     1.0000     3.3576     1.7321     6.8179 
   C  15    3.7046     6.3356     1.7321     4.3570     1.0000     7.7898 
   C  16    3.6779     5.0173     1.7320     3.0275     2.6458     6.6227 
   C  17    4.6797     6.9583     2.6458     4.9583     1.7320     8.5002 
   C  18    4.6586     5.7837     2.6457     3.8428     3.0000     7.4453 
   C  19    5.0881     6.7137     3.0000     4.7409     2.6458     8.3444 
   C  20    5.0579     0.9999     5.7899     3.0000     7.7897     1.0000 
   C  21    5.9717     1.7320     6.5130     3.6056     8.5002     1.7321 
   C  22    4.4634     7.8170     3.0000     5.8992     1.0000     9.1378 
   H  23    1.6153     3.0444     1.8699     1.4760     3.8532     4.2903 
   H  24    2.1990     2.5634     3.7317     2.5191     5.5763     2.9486 
   H  25    2.0014     3.3786     3.8802     3.2404     5.5565     3.5567 
   H  26    1.6116     4.1747     3.6808     3.7317     5.1334     4.4266 
   H  27    1.1202     4.6754     3.1769     3.8802     4.4267     5.1334 
   H  28    2.3986     3.9303     1.0813     1.9655     2.9562     5.4071 
   H  29    2.0508     3.2297     1.5968     1.3710     3.5889     4.6389 
   H  30    3.7158     1.0812     4.7297     2.3451     6.7112     1.4332 
   H  31    2.9195     1.5967     4.0380     2.0295     5.9953     2.1943 
   H  32    3.5434     4.4264     1.8396     2.4516     3.1408     6.0567 
   H  33    5.1108     7.5662     3.1408     5.5667     1.8397     9.0928 
   H  34    5.0794     5.7448     3.1407     3.8839     3.6200     7.4452 
   H  35    5.7081     7.1993     3.6200     5.2510     3.1408     8.8559 
   H  36    5.7687     1.5200     6.1280     3.1879     8.0958     2.1115 
   H  37    6.5508     2.2900     6.9956     4.0601     8.9683     2.2901 
   H  38    6.2300     2.1115     6.9322     4.0751     8.9293     1.5201 
   H  39    4.2543     7.8658     3.0634     6.0068     1.1766     9.1010 
   H  40    5.0380     8.4365     3.6200     6.5149     1.6199     9.7553 
   H  41    4.7447     7.8172     3.0634     5.8555     1.1766     9.2163 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.6181     0.0000 
   C  10    1.6180     1.6181     1.0000     0.0000 
   C  11    1.7820     1.0000     2.5877     2.5877     0.0000 
   C  12    1.0000     1.7820     1.7821     2.5876     2.1756     0.0000 
   C  13    1.7320     2.6767     2.0886     3.0608     3.1718     0.9999 
   C  14    3.5129     2.6457     4.2636     4.0554     1.7320     3.8234 
   C  15    4.3965     3.4641     5.0581     4.7032     2.6458     4.7902 
   C  16    3.6779     3.0000     4.5664     4.5664     2.0000     3.7214 
   C  17    5.2445     4.3589     5.9717     5.6743     3.4641     5.5230 
   C  18    4.6586     4.0000     5.5614     5.5614     3.0000     4.6267 
   C  19    5.3564     4.5826     6.1915     6.0500     3.6055     5.4528 
   C  20    3.4641     4.3965     3.7046     4.7031     4.7901     2.6457 
   C  21    4.3589     5.2445     4.6797     5.6742     5.5230     3.4641 
   C  22    5.5796     4.5826     6.0263     5.4210     4.0000     6.1679 
   H  23    0.9064     0.6200     1.8212     2.1027     0.9063     1.3313 
   H  24    1.1202     2.0015     0.6200     1.6117     2.8882     1.5351 
   H  25    1.6116     2.1990     0.6200     1.1202     3.1854     2.2973 
   H  26    2.0014     2.1990     1.1202     0.6200     3.1854     2.8881 
   H  27    2.1990     2.0015     1.6117     0.6200     2.8882     3.1854 
   H  28    2.2510     1.5967     3.1347     3.2017     0.6200     2.4210 
   H  29    1.4933     1.0812     2.4337     2.6729     0.6200     1.6410 
   H  30    2.1829     3.1692     2.2947     3.2946     3.7463     1.5967 
   H  31    1.4156     2.4139     1.5291     2.5234     3.0799     1.0812 
   H  32    3.2891     2.7431     4.2291     4.3542     1.7732     3.2109 
   H  33    5.7847     4.8708     6.4712     6.1106     4.0130     6.1066 
   H  34    4.9054     4.3433     5.8490     5.9401     3.3533     4.7490 
   H  35    5.9485     5.1927     6.7976     6.6690     4.2100     6.0036 
   H  36    4.1517     4.9738     4.5978     5.5726     5.1534     3.1995 
   H  37    4.9340     5.7946     5.2889     6.2808     6.0160     4.0130 
   H  38    4.6403     5.5714     4.8404     5.8403     5.9345     3.8121 
   H  39    5.5057     4.5067     5.8552     5.1706     4.0477     6.1762 
   H  40    6.1910     5.1927     6.6160     5.9807     4.6200     6.7875 
   H  41    5.7201     4.7390     6.2543     5.7278     4.0477     6.2216 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.8207     0.0000 
   C  15    5.7900     1.0001     0.0000 
   C  16    4.6746     1.0000     1.7321     0.0000 
   C  17    6.5130     1.7321     1.0000     2.0000     0.0000 
   C  18    5.5451     1.7320     2.0000     1.0000     1.7321     0.0000 
   C  19    6.4056     2.0000     1.7321     1.7320     1.0001     1.0000 
   C  20    1.7320     6.3355     7.3292     6.0147     7.9583     6.7671 
   C  21    2.6458     6.9582     7.9583     6.5191     8.5049     7.1761 
   C  22    7.1550     2.6458     1.7320     3.4641     2.0000     3.6055 
   H  23    2.3059     2.6332     3.5509     2.7741     4.3642     3.7593 
   H  24    1.5713     4.6110     5.4631     4.7972     6.3389     5.7748 
   H  25    2.3948     4.8339     5.5925     5.1738     6.5259     6.1709 
   H  26    3.1769     4.6754     5.3161     5.1738     6.2906     6.1709 
   H  27    3.6808     4.1747     4.7095     4.7972     5.7022     5.7748 
   H  28    3.4136     1.4156     2.4060     1.4332     3.1022     2.4267 
   H  29    2.6397     2.1829     3.1513     2.1944     3.8918     3.1671 
   H  30    0.6200     5.4185     6.3793     5.2930     7.1195     6.1649 
   H  31    0.6199     4.7921     5.7257     4.7754     6.5148     5.6977 
   H  32    4.1353     1.4157     2.2901     0.6200     2.6200     1.4158 
   H  33    7.1007     2.2901     1.4158     2.6200     0.6200     2.2901 
   H  34    5.6135     2.2900     2.6200     1.4158     2.2901     0.6200 
   H  35    6.9405     2.6200     2.2901     2.2901     1.4158     1.4158 
   H  36    2.5121     6.5093     7.5078     6.0162     8.0116     6.6343 
   H  37    3.2379     7.3860     8.3845     6.8864     8.8834     7.4858 
   H  38    2.9084     7.4319     8.4304     7.0408     9.0139     7.7298 
   H  39    7.1441     2.9083     2.1114     3.8121     2.5558     4.0751 
   H  40    7.7740     3.2380     2.2900     4.0130     2.3715     4.0601 
   H  41    7.2193     2.5121     1.5200     3.1995     1.4955     3.1879 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    7.7053     0.0000 
   C  21    8.1494     1.0000     0.0000 
   C  22    3.0000     8.7896     9.4957     0.0000 
   H  23    4.4506     3.9765     4.7711     4.8500     0.0000 
   H  24    6.4755     3.1118     4.0970     6.5329     2.0265     0.0000 
   H  25    6.7815     3.8565     4.8531     6.4640     2.4398     0.8298 
   H  26    6.6694     4.7095     5.7022     5.9794     2.6295     1.6170 
   H  27    6.1725     5.3161     6.2907     5.2294     2.5596     2.2130 
   H  28    3.1102     4.9232     5.5707     3.9400     1.3449     3.3712 
   H  29    3.8982     4.2079     4.9163     4.5875     0.6136     2.6077 
   H  30    7.0243     1.4155     2.4059     7.7055     2.8606     1.6966 
   H  31    6.5025     2.1828     3.1512     6.9830     2.1758     0.9691 
   H  32    2.2900     5.4206     5.9056     4.0130     2.4085     4.3949 
   H  33    1.4158     8.5660     9.1217     1.7732     4.9182     6.8650 
   H  34    1.4157     6.7053     7.0322     4.2100     4.0285     6.0049 
   H  35    0.6200     8.1827     8.5800     3.3533     5.0421     7.0686 
   H  36    7.6163     1.1766     0.6200     9.0850     4.4584     4.0508 
   H  37    8.4725     1.6200     0.6200     9.9588     5.2988     4.7108 
   H  38    8.6941     1.1767     0.6200     9.9282     5.1400     4.2343 
   H  39    3.5506     8.8185     9.5707     0.6201     4.8454     6.3940 
   H  40    3.3533     9.4096    10.1134     0.6200     5.4686     7.1320 
   H  41    2.4825     8.8044     9.4608     0.6200     4.9331     6.7262 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8704     0.0000 
   H  27    1.6170     0.8298     0.0000 
   H  28    3.7448     3.7937     3.5077     0.0000 
   H  29    3.0528     3.2222     3.0826     0.7971     0.0000 
   H  30    2.4497     3.2963     3.9046     4.0176     3.2356     0.0000 
   H  31    1.7824     2.5854     3.1395     3.4249     2.6284     0.7970 
   H  32    4.8466     4.9420     4.6574     1.1540     1.7992     4.7553 
   H  33    7.0082     6.7205     6.0898     3.6871     4.4691     7.7031 
   H  34    6.4663     6.5382     6.1996     2.7467     3.4185     6.2288 
   H  35    7.3909     7.2882     6.7921     3.6980     4.4781     7.5604 
   H  36    4.8471     5.6678     6.1926     5.1460     4.5370     2.4199 
   H  37    5.4716     6.3188     6.8985     6.0207     5.4019     3.0231 
   H  38    4.9375     5.8030     6.4471     6.0294     5.3407     2.5475 
   H  39    6.2489     5.6990     4.9173     4.0823     4.6575     7.6689 
   H  40    7.0393     6.5258     5.7582     4.5535     5.2069     8.3227 
   H  41    6.7295     6.3084     5.5930     3.8924     4.6007     7.7914 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    4.2826     0.0000 
   H  33    7.0820     3.2400     0.0000 
   H  34    5.8300     1.6200     2.8059     0.0000 
   H  35    7.0637     2.8059     1.6200     1.6199     0.0000 
   H  36    3.0827     5.3984     8.6305     6.4660     8.0300     0.0000 
   H  37    3.7598     6.2677     9.5027     7.2966     8.8740     0.8767 
   H  38    3.3355     6.4326     9.6277     7.6069     9.1391     1.2400 
   H  39    6.9206     4.3170     2.3826     4.6900     3.9391     9.1914 
   H  40    7.5970     4.5801     2.0000     4.6468     3.6200     9.6994 
   H  41    7.0992     3.7869     1.1752     3.7711     2.7824     9.0201 

              H  37      H  38      H  39      H  40      H  41
              -------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39   10.0587     9.9742     0.0000 
   H  40   10.5737    10.5477     0.8769     0.0000 
   H  41    9.8967     9.9208     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   S   1   -0.1333668468
   S   2   -0.0790801503
   O   3   -0.4856104877
   O   4   -0.2746599686
   O   5   -0.4914521827
   O   6   -0.2855131734
   N   7   -0.2847515569
   C   8    0.1062220011
   C   9    0.0249425403
   C  10    0.0113944038
   C  11    0.1175310715
   C  12    0.2268104299
   C  13    0.0776158376
   C  14    0.1620171825
   C  15    0.1614987524
   C  16   -0.0162847072
   C  17   -0.0163008380
   C  18   -0.0580724470
   C  19   -0.0580726412
   C  20    0.1867501240
   C  21    0.0043871119
   C  22    0.0789621421
   H  23    0.0650483734
   H  24    0.0472825545
   H  25    0.0472825545
   H  26    0.0392213106
   H  27    0.0392213106
   H  28    0.0723968605
   H  29    0.0723968605
   H  30    0.0475267456
   H  31    0.0475267456
   H  32    0.0655216447
   H  33    0.0655214520
   H  34    0.0618736901
   H  35    0.0618736894
   H  36    0.0314510889
   H  37    0.0314510889
   H  38    0.0314510889
   H  39    0.0659954480
   H  40    0.0659954480
   H  41    0.0659954480


BOND ANGLES
   8    1   10   C3   S3   C3    108.003
  13    2   20   C3   S3   C2    120.001
  11    3   14   C3   O3  Car    120.001
  15    5   22  Car   O3   C3    119.999
   8    7    9   C3  Nam   C3    108.003
   8    7   12   C3  Nam   C2    126.000
   9    7   12   C3  Nam   C2    125.997
   1    8    7   S3   C3  Nam    107.997
   1    8   11   S3   C3   C3    126.001
   1    8   23   S3   C3   HC    171.002
   7    8   11  Nam   C3   C3    126.001
   7    8   23  Nam   C3   HC     63.004
  11    8   23   C3   C3   HC     62.997
   7    9   10  Nam   C3   C3    107.998
   7    9   24  Nam   C3   HC     84.000
   7    9   25  Nam   C3   HC    168.001
  10    9   24   C3   C3   HC    168.001
  10    9   25   C3   C3   HC     84.001
  24    9   25   HC   C3   HC     84.001
   1   10    9   S3   C3   C3    107.998
   1   10   26   S3   C3   HC    168.001
   1   10   27   S3   C3   HC     84.000
   9   10   26   C3   C3   HC     84.001
   9   10   27   C3   C3   HC    168.001
  26   10   27   HC   C3   HC     84.001
   3   11    8   O3   C3   C3    120.001
   3   11   28   O3   C3   HC     80.004
   3   11   29   O3   C3   HC    160.002
   8   11   28   C3   C3   HC    159.996
   8   11   29   C3   C3   HC     79.997
  28   11   29   HC   C3   HC     79.999
   4   12    7   O2   C2  Nam    119.997
   4   12   13   O2   C2   C3    120.002
   7   12   13  Nam   C2   C3    120.001
   2   13   12   S3   C3   C2    120.001
   2   13   30   S3   C3   HC     79.995
   2   13   31   S3   C3   HC    159.995
  12   13   30   C2   C3   HC    160.004
  12   13   31   C2   C3   HC     80.003
  30   13   31   HC   C3   HC     80.000
   3   14   15   O3  Car  Car    119.998
   3   14   16   O3  Car  Car    120.001
  15   14   16  Car  Car  Car    120.001
   5   15   14   O3  Car  Car    120.001
   5   15   17   O3  Car  Car    120.001
  14   15   17  Car  Car  Car    119.998
  14   16   18  Car  Car  Car    120.001
  14   16   32  Car  Car   HC    119.998
  18   16   32  Car  Car   HC    120.002
  15   17   19  Car  Car  Car    119.998
  15   17   33  Car  Car   HC    120.002
  19   17   33  Car  Car   HC    120.000
  16   18   19  Car  Car  Car    120.001
  16   18   34  Car  Car   HC    120.002
  19   18   34  Car  Car   HC    119.998
  17   19   18  Car  Car  Car    120.001
  17   19   35  Car  Car   HC    119.998
  18   19   35  Car  Car   HC    120.001
   2   20    6   S3   C2   O2    120.002
   2   20   21   S3   C2   C3    120.001
   6   20   21   O2   C2   C3    119.997
  20   21   36   C2   C3   HC     89.996
  20   21   37   C2   C3   HC    179.974
  20   21   38   C2   C3   HC     90.001
  36   21   37   HC   C3   HC     90.000
  36   21   38   HC   C3   HC    179.974
  37   21   38   HC   C3   HC     90.003
   5   22   39   O3   C3   HC     89.996
   5   22   40   O3   C3   HC    179.974
   5   22   41   O3   C3   HC     89.999
  39   22   40   HC   C3   HC     90.005
  39   22   41   HC   C3   HC    179.974
  40   22   41   HC   C3   HC     90.000


TORSION ANGLES
  10    1    8    7      0.026
  10    1    8   11    179.974
  10    1    8   23      0.026
   8    1   10    9      0.026
   8    1   10   26    179.974
   8    1   10   27    179.974
  20    2   13   12    179.974
  20    2   13   30      0.026
  20    2   13   31      0.026
  13    2   20    6      0.026
  13    2   20   21    179.974
  14    3   11    8    179.974
  14    3   11   28      0.026
  14    3   11   29      0.026
  11    3   14   15    179.974
  11    3   14   16      0.026
  22    5   15   14    179.974
  22    5   15   17      0.026
  15    5   22   39    179.974
  15    5   22   40      0.026
  15    5   22   41      0.026
   9    7    8    1      0.026
   9    7    8   11    179.974
   9    7    8   23    179.974
  12    7    8    1    179.974
  12    7    8   11      0.026
  12    7    8   23      0.026
   8    7    9   10      0.026
   8    7    9   24    179.974
   8    7    9   25    179.974
  12    7    9   10    179.974
  12    7    9   24      0.026
  12    7    9   25      0.026
   8    7   12    4      0.026
   8    7   12   13    179.974
   9    7   12    4    179.974
   9    7   12   13      0.026
   1    8   11    3      0.026
   1    8   11   28    179.974
   1    8   11   29    179.974
   7    8   11    3    179.974
   7    8   11   28      0.026
   7    8   11   29      0.026
  23    8   11    3    179.974
  23    8   11   28      0.026
  23    8   11   29      0.026
   7    9   10    1      0.026
   7    9   10   26    179.974
   7    9   10   27    179.974
  24    9   10    1    179.974
  24    9   10   26      0.026
  24    9   10   27      0.026
  25    9   10    1    179.974
  25    9   10   26      0.026
  25    9   10   27      0.026
   4   12   13    2      0.026
   4   12   13   30    179.974
   4   12   13   31    179.974
   7   12   13    2    179.974
   7   12   13   30      0.026
   7   12   13   31      0.026
   3   14   15    5      0.026
   3   14   15   17    179.974
  16   14   15    5    179.974
  16   14   15   17      0.026
   3   14   16   18    179.974
   3   14   16   32      0.026
  15   14   16   18      0.026
  15   14   16   32    179.974
   5   15   17   19    179.974
   5   15   17   33      0.026
  14   15   17   19      0.026
  14   15   17   33    179.974
  14   16   18   19      0.026
  14   16   18   34    179.974
  32   16   18   19    179.974
  32   16   18   34      0.026
  15   17   19   18      0.026
  15   17   19   35    179.974
  33   17   19   18    179.974
  33   17   19   35      0.026
  16   18   19   17      0.026
  16   18   19   35    179.974
  34   18   19   17    179.974
  34   18   19   35      0.026
   2   20   21   36      0.026
   2   20   21   37      0.026
   2   20   21   38    179.974
   6   20   21   36    179.974
   6   20   21   37    179.974
   6   20   21   38      0.026


CHIRAL ATOMS
   6   20   21   38      0.026