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(+/-)-Metanephrine hydrochloride |
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ID: API-42753 CAS:881-95-8 Supplier:APIchem SMILES:Cl.OC(c1cc(OC)c(O)cc1)CNC ChemMol.com FORMULA: C10H16ClNO3
MASS: 233.6919
EXACT MASS: 233.0818711
INTERATOMIC DISTANCES
Cl 1 O 2 O 3 O 4 N 5 C 6
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Cl 1 0.0000
O 2 5.3895 0.0000
O 3 6.2837 3.6055 0.0000
O 4 5.1404 4.5826 2.0000 0.0000
N 5 4.3048 2.0000 5.1961 5.5678 0.0000
C 6 4.4177 1.0000 3.4641 4.0000 1.7320 0.0000
C 7 4.2712 1.7320 2.6457 3.0000 2.6457 1.0000
C 8 3.7760 1.7320 4.3589 4.5826 1.0000 1.0000
C 9 5.1478 2.0000 1.7320 2.6457 3.4641 1.7320
C 10 3.4224 2.6457 2.9999 2.6457 3.0000 1.7320
C 11 5.3129 3.0000 1.0000 1.7320 4.3589 2.6457
C 12 3.6660 3.4641 2.6457 1.7320 4.0000 2.6457
C 13 4.6580 3.6055 1.7320 1.0000 4.5826 3.0000
C 14 4.0340 3.0000 6.0828 6.2450 1.0001 2.6458
C 15 7.0012 3.4641 1.0001 3.0000 5.2915 3.6056
H 16 4.6162 0.8743 4.0130 4.6200 1.2346 0.6200
H 17 3.3604 2.0295 4.0507 4.0630 1.5967 1.0813
H 18 3.2924 2.3451 4.8281 4.8385 1.0812 1.5968
H 19 5.6723 1.7733 1.8397 3.1408 3.5192 1.8397
H 20 2.8665 2.8292 3.6200 3.1408 2.7431 1.8397
H 21 4.9198 1.7732 5.2330 5.8193 0.6200 1.8397
H 22 3.3188 4.0130 3.1408 1.8397 4.3433 3.1408
H 23 5.6089 0.6200 4.2100 5.1927 1.7732 1.4158
H 24 3.4230 3.0634 5.8449 5.8323 1.1767 2.5121
H 25 3.9848 3.6200 6.6486 6.7056 1.6200 3.2380
H 26 4.6474 3.0634 6.3723 6.6898 1.1766 2.9083
H 27 4.8989 5.0104 2.6200 0.6201 5.8193 4.3433
H 28 6.6090 2.8442 1.1766 3.0634 4.6842 3.0148
H 29 7.4786 3.5192 1.6200 3.6200 5.4428 3.8242
H 30 7.4244 4.0841 1.1767 3.0634 5.9015 4.2047
H 31 1.0000 6.3495 7.2448 5.9968 5.1320 5.3902
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0000 2.6457 0.0000
C 10 1.0000 2.0000 1.7320 0.0000
C 11 1.7320 3.4641 1.0000 2.0000 0.0000
C 12 1.7320 3.0000 2.0000 1.0000 1.7320 0.0000
C 13 2.0000 3.6055 1.7320 1.7320 1.0000 1.0000
C 14 3.4641 1.7321 4.3589 3.6056 5.1962 4.5826
C 15 3.0000 4.5826 2.0000 3.6055 1.7321 3.4641
H 16 1.6200 0.8743 2.2901 2.2901 3.2380 3.2380
H 17 1.4156 0.6200 2.4059 1.4332 3.1022 2.4267
H 18 2.1829 0.6200 3.1512 2.1944 3.8917 3.1671
H 19 1.4158 2.8292 0.6201 2.2901 1.4158 2.6200
H 20 1.4158 1.7733 2.2901 0.6201 2.6200 1.4158
H 21 2.8292 1.4158 3.5191 3.3533 4.4726 4.3433
H 22 2.2901 3.3533 2.6200 1.4158 2.2901 0.6201
H 23 2.2901 1.8396 2.6200 3.1407 3.6200 4.0130
H 24 3.1995 1.5201 4.1517 3.1880 4.9156 4.1339
H 25 4.0130 2.2901 4.9340 4.0601 5.7415 5.0104
H 26 3.8121 2.1114 4.6403 4.0750 5.5322 5.0675
H 27 3.3533 4.8212 3.1408 2.8292 2.2901 1.8397
H 28 2.4825 4.0019 1.4956 3.1879 1.5201 3.1995
H 29 3.3533 4.8212 2.3716 4.0601 2.2901 4.0130
H 30 3.5505 5.1724 2.5558 4.0750 2.1115 3.8121
H 31 5.2708 4.6973 6.1458 4.4180 6.2847 4.6093
C 13 C 14 C 15 H 16 H 17 H 18
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C 13 0.0000
C 14 5.2915 0.0000
C 15 2.6458 6.2450 0.0000
H 16 3.6200 2.2146 4.0601 0.0000
H 17 3.1102 2.1829 4.3998 1.2868 0.0000
H 18 3.8982 1.4155 5.1245 1.4767 0.7971 0.0000
H 19 2.2901 4.4727 1.7732 2.2901 2.7170 3.3947
H 20 2.2901 3.2069 4.2101 2.2901 1.1541 1.7992
H 21 4.8212 1.4158 5.2100 1.2347 2.0354 1.6620
H 22 1.4158 4.8212 4.0131 3.7058 2.7467 3.4185
H 23 4.2100 2.7431 4.0131 1.0000 2.2860 2.3980
H 24 4.9081 0.6200 6.1023 2.2093 1.8217 1.0254
H 25 5.7745 0.6200 6.8429 2.8292 2.6726 1.8777
H 26 5.7166 0.6200 6.4446 2.3868 2.6420 1.9300
H 27 1.4158 6.4222 3.6201 4.9592 4.2619 5.0067
H 28 2.5121 5.6452 0.6200 3.4508 3.8559 4.5587
H 29 3.2380 6.4222 0.6200 4.2100 4.7108 5.3939
H 30 2.9083 6.8485 0.6200 4.6723 4.9616 5.7016
H 31 5.5888 4.7273 7.9844 5.5541 4.3214 4.1743
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.8060 0.0000
H 21 3.4641 3.1864 0.0000
H 22 3.2401 1.6200 4.7432 0.0000
H 23 2.3716 3.2380 1.3800 4.5380 0.0000
H 24 4.3483 2.7290 1.7478 4.3206 2.9283 0.0000
H 25 5.0728 3.6055 2.0033 5.1927 3.3533 0.8768
H 26 4.6766 3.7269 1.3126 5.3469 2.6913 1.2399
H 27 3.6740 3.2380 6.1235 1.7320 5.6083 5.9661
H 28 1.1752 3.7712 4.5920 3.7870 3.3953 5.5217
H 29 2.0000 4.6469 5.2915 4.5802 4.0130 6.3362
H 30 2.3825 4.6901 5.8285 4.3171 4.6314 6.6899
H 31 6.6722 3.8664 5.7519 4.2127 6.5368 4.1438
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.8768 0.0000
H 27 6.8428 6.9039 0.0000
H 28 6.2471 5.8323 3.6728 0.0000
H 29 7.0323 6.5659 4.2400 0.8768 0.0000
H 30 7.4426 7.0582 3.6728 1.2399 0.8768 0.0000
H 31 4.5693 5.3191 5.6976 7.6022 8.4698 8.3950
H 31
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H 31 0.0000
ATOMIC CHARGES
Cl 1 -0.1453996612
O 2 -0.3859142856
O 3 -0.4914491103
O 4 -0.5032860400
N 5 -0.3162078700
C 6 0.0926914321
C 7 -0.0142581786
C 8 0.0258251992
C 9 -0.0106437960
C 10 -0.0524036742
C 11 0.1616030752
C 12 -0.0161835806
C 13 0.1584529050
C 14 -0.0156855872
C 15 0.0789621959
H 16 0.0656239939
H 17 0.0452552109
H 18 0.0452552109
H 19 0.0658781138
H 20 0.0622264466
H 21 0.1217353822
H 22 0.0655244691
H 23 0.2102868929
H 24 0.0388091825
H 25 0.0388091825
H 26 0.0388091825
H 27 0.2922977025
H 28 0.0659954482
H 29 0.0659954482
H 30 0.0659954482
H 31 0.1453996612
BOND ANGLES
23 2 6 HO O3 C3 120.001
2 6 7 O3 C3 Car 120.001
2 6 8 O3 C3 C3 119.999
2 6 16 O3 C3 HC 59.999
6 2 23 C3 O3 HO 120.001
15 3 11 C3 O3 Car 120.001
3 11 13 O3 Car Car 119.999
11 3 15 Car O3 C3 120.001
3 15 28 O3 C3 HC 89.996
3 15 29 O3 C3 HC 179.974
3 15 30 O3 C3 HC 90.004
27 4 13 HO O3 Car 119.997
13 4 27 Car O3 HO 119.997
14 5 8 C3 N3 C3 119.998
5 8 17 N3 C3 HC 159.996
5 8 18 N3 C3 HC 79.997
21 5 8 HC N3 C3 120.002
5 8 17 N3 C3 HC 159.996
5 8 18 N3 C3 HC 79.997
8 5 14 C3 N3 C3 119.998
5 14 24 N3 C3 HC 90.004
5 14 25 N3 C3 HC 179.974
5 14 26 N3 C3 HC 89.996
21 5 14 HC N3 C3 120.000
5 14 24 N3 C3 HC 90.004
5 14 25 N3 C3 HC 179.974
5 14 26 N3 C3 HC 89.996
8 5 21 C3 N3 HC 120.002
14 5 21 C3 N3 HC 120.000
8 6 7 C3 C3 Car 120.001
6 7 9 C3 Car Car 120.001
6 7 10 C3 Car Car 120.001
16 6 7 HC C3 Car 179.974
6 7 9 C3 Car Car 120.001
6 7 10 C3 Car Car 120.001
7 6 8 Car C3 C3 120.001
6 8 17 C3 C3 HC 80.004
6 8 18 C3 C3 HC 160.002
16 6 8 HC C3 C3 59.999
6 8 17 C3 C3 HC 80.004
6 8 18 C3 C3 HC 160.002
7 6 16 Car C3 HC 179.974
8 6 16 C3 C3 HC 59.999
10 7 9 Car Car Car 119.999
7 9 11 Car Car Car 120.001
7 9 19 Car Car HC 120.002
9 7 10 Car Car Car 119.999
7 10 12 Car Car Car 120.001
7 10 20 Car Car HC 120.002
18 8 17 HC C3 HC 79.999
17 8 18 HC C3 HC 79.999
19 9 11 HC Car Car 119.997
9 11 13 Car Car Car 120.001
11 9 19 Car Car HC 119.997
20 10 12 HC Car Car 119.997
10 12 13 Car Car Car 120.001
10 12 22 Car Car HC 119.997
12 10 20 Car Car HC 119.997
22 12 13 HC Car Car 120.002
13 12 22 Car Car HC 120.002
25 14 24 HC C3 HC 90.000
26 14 24 HC C3 HC 179.974
24 14 25 HC C3 HC 90.000
26 14 25 HC C3 HC 90.000
24 14 26 HC C3 HC 179.974
25 14 26 HC C3 HC 90.000
29 15 28 HC C3 HC 90.000
30 15 28 HC C3 HC 179.974
28 15 29 HC C3 HC 90.000
30 15 29 HC C3 HC 90.000
28 15 30 HC C3 HC 179.974
29 15 30 HC C3 HC 90.000
TORSION ANGLES
23 2 6 7 179.974
23 2 6 8 0.026
23 2 6 16 0.026
15 3 11 9 0.026
15 3 11 13 179.974
11 3 15 28 0.026
11 3 15 29 0.026
11 3 15 30 179.974
27 4 13 11 179.974
27 4 13 12 0.026
14 5 8 6 179.974
14 5 8 17 0.026
14 5 8 18 0.026
21 5 8 6 0.026
21 5 8 17 179.974
21 5 8 18 179.974
8 5 14 24 0.026
8 5 14 25 179.974
8 5 14 26 179.974
21 5 14 24 179.974
21 5 14 25 0.026
21 5 14 26 0.026
2 6 7 9 0.026
2 6 7 10 179.974
8 6 7 9 179.974
8 6 7 10 0.026
16 6 7 9 180.000
16 6 7 10 180.000
2 6 8 5 0.026
2 6 8 17 179.974
2 6 8 18 179.974
7 6 8 5 179.974
7 6 8 17 0.026
7 6 8 18 0.026
16 6 8 5 0.026
16 6 8 17 179.974
16 6 8 18 179.974
6 7 9 11 179.974
6 7 9 19 0.026
10 7 9 11 0.026
10 7 9 19 179.974
6 7 10 12 179.974
6 7 10 20 0.026
9 7 10 12 0.026
9 7 10 20 179.974
7 9 11 3 179.974
7 9 11 13 0.026
19 9 11 3 0.026
19 9 11 13 179.974
7 10 12 13 0.026
7 10 12 22 179.974
20 10 12 13 179.974
20 10 12 22 0.026
3 11 13 4 0.026
3 11 13 12 179.974
9 11 13 4 179.974
9 11 13 12 0.026
10 12 13 4 179.974
10 12 13 11 0.026
22 12 13 4 0.026
22 12 13 11 179.974
CHIRAL ATOMS
C 6 is chiral: counterclockwise
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