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Guaisteine |
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ID: API-29017 CAS:103181-72-2 Supplier:APIchem 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
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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
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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
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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
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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
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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
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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
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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
10 1 8 C3 S3 C3 108.003
1 8 11 S3 C3 C3 126.001
1 8 23 S3 C3 HC 171.002
8 1 10 C3 S3 C3 108.003
1 10 26 S3 C3 HC 168.001
1 10 27 S3 C3 HC 84.000
20 2 13 C2 S3 C3 120.001
2 13 30 S3 C3 HC 79.995
2 13 31 S3 C3 HC 159.995
13 2 20 C3 S3 C2 120.001
2 20 21 S3 C2 C3 120.001
14 3 11 Car O3 C3 120.001
3 11 28 O3 C3 HC 80.004
3 11 29 O3 C3 HC 160.002
11 3 14 C3 O3 Car 120.001
3 14 15 O3 Car Car 119.998
3 14 16 O3 Car Car 120.001
22 5 15 C3 O3 Car 119.999
5 15 17 O3 Car Car 120.001
15 5 22 Car O3 C3 119.999
5 22 39 O3 C3 HC 89.996
5 22 40 O3 C3 HC 179.974
5 22 41 O3 C3 HC 89.999
9 7 8 C3 Nam C3 108.003
7 8 11 Nam C3 C3 126.001
7 8 23 Nam C3 HC 63.004
12 7 8 C2 Nam C3 126.000
7 8 11 Nam C3 C3 126.001
7 8 23 Nam C3 HC 63.004
8 7 9 C3 Nam C3 108.003
7 9 10 Nam C3 C3 107.998
7 9 24 Nam C3 HC 84.000
7 9 25 Nam C3 HC 168.001
12 7 9 C2 Nam C3 125.997
7 9 10 Nam C3 C3 107.998
7 9 24 Nam C3 HC 84.000
7 9 25 Nam C3 HC 168.001
8 7 12 C3 Nam C2 126.000
7 12 13 Nam C2 C3 120.001
9 7 12 C3 Nam C2 125.997
7 12 13 Nam C2 C3 120.001
23 8 11 HC C3 C3 62.997
8 11 28 C3 C3 HC 159.996
8 11 29 C3 C3 HC 79.997
11 8 23 C3 C3 HC 62.997
24 9 10 HC C3 C3 168.001
9 10 26 C3 C3 HC 84.001
9 10 27 C3 C3 HC 168.001
25 9 10 HC C3 C3 84.001
9 10 26 C3 C3 HC 84.001
9 10 27 C3 C3 HC 168.001
10 9 24 C3 C3 HC 168.001
25 9 24 HC C3 HC 84.001
10 9 25 C3 C3 HC 84.001
24 9 25 HC C3 HC 84.001
27 10 26 HC C3 HC 84.001
26 10 27 HC C3 HC 84.001
29 11 28 HC C3 HC 79.999
28 11 29 HC C3 HC 79.999
31 13 30 HC C3 HC 80.000
30 13 31 HC C3 HC 80.000
16 14 15 Car Car Car 120.001
14 15 17 Car Car Car 119.998
15 14 16 Car Car Car 120.001
14 16 18 Car Car Car 120.001
14 16 32 Car Car HC 119.998
32 16 18 HC Car Car 120.002
16 18 19 Car Car Car 120.001
16 18 34 Car Car HC 120.002
18 16 32 Car Car HC 120.002
33 17 19 HC Car Car 120.000
17 19 35 Car Car HC 119.998
19 17 33 Car Car HC 120.000
34 18 19 HC Car Car 119.998
18 19 35 Car Car HC 120.001
19 18 34 Car Car HC 119.998
37 21 36 HC C3 HC 90.000
38 21 36 HC C3 HC 179.974
36 21 37 HC C3 HC 90.000
38 21 37 HC C3 HC 90.003
36 21 38 HC C3 HC 179.974
37 21 38 HC C3 HC 90.003
40 22 39 HC C3 HC 90.005
41 22 39 HC C3 HC 179.974
39 22 40 HC C3 HC 90.005
41 22 40 HC C3 HC 90.000
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
C 8 is chiral: counterclockwise
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