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Galamustine |
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ID: API-28873 CAS:105618-02-8 Supplier:APIchem SMILES:ClCCN(C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O)CCCl ChemMol.com FORMULA: C10H19Cl2NO5
MASS: 304.1676
EXACT MASS: 303.0640281
INTERATOMIC DISTANCES
Cl 1 Cl 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
Cl 1 0.0000
Cl 2 3.4641 0.0000
O 3 3.0000 4.5826 0.0000
O 4 5.2915 5.2915 2.6457 0.0000
O 5 6.0000 6.9282 3.0000 2.0000 0.0000
O 6 5.2915 7.2111 2.6458 3.4641 2.0000 0.0000
O 7 3.4641 6.0000 1.7321 4.0000 3.4641 2.0000
N 8 2.6457 2.6458 2.0000 3.0000 4.3589 4.5826
C 9 3.6055 4.3589 1.0000 1.7320 2.6457 3.0000
C 10 4.5826 5.1962 1.7320 1.0000 1.7320 2.6458
C 11 5.0000 6.0828 2.0000 1.7320 1.0000 1.7321
C 12 4.5826 6.2450 1.7320 2.6457 1.7320 1.0001
C 13 3.4641 3.4641 1.7320 2.0000 3.4641 4.0000
C 14 3.6055 5.5677 1.0000 2.9999 2.6457 1.7321
C 15 3.0000 1.7320 3.0000 3.6056 5.1962 5.5678
C 16 1.7320 3.0000 1.7320 3.6055 4.5826 4.3589
C 17 2.6458 1.0000 3.6056 4.5826 6.0828 6.2450
C 18 1.0000 2.6458 2.6457 4.5826 5.5678 5.1962
H 19 3.0074 3.8787 0.8743 2.2901 3.2380 3.3533
H 20 5.1927 5.7415 2.2901 0.8743 1.2346 2.6009
H 21 5.3371 6.0634 2.3716 1.2347 0.8743 2.2901
H 22 5.1927 6.7055 2.2901 2.6008 1.2346 0.8744
H 23 4.0761 3.8917 2.0295 1.4332 3.1022 3.9400
H 24 3.7220 3.1021 2.3451 2.1944 3.8917 4.5875
H 25 2.7879 5.0766 0.9341 3.5032 3.4601 2.5045
H 26 1.4155 3.4977 1.6279 3.8982 4.6148 4.1189
H 27 3.4977 2.1829 2.9561 3.1102 4.8211 5.3984
H 28 3.4977 1.4155 3.5888 3.8982 5.6148 6.1177
H 29 2.1829 3.4977 1.1266 3.1102 3.9716 3.7689
H 30 5.2100 4.8399 2.8292 0.6201 2.6200 4.0131
H 31 6.3328 7.4716 3.3533 2.6200 0.6201 1.7732
H 32 5.2100 7.4071 2.8292 4.0130 2.6200 0.6200
H 33 2.9436 5.7153 1.8397 4.3433 4.0131 2.6200
H 34 2.3874 1.0813 3.8981 5.1245 6.5338 6.5415
H 35 2.0783 1.5968 3.1102 4.3997 5.7469 5.7557
H 36 1.5968 2.0783 2.8113 4.3997 5.5908 5.4395
H 37 1.0813 2.3874 3.2657 5.1245 6.1774 5.8078
O 7 N 8 C 9 C 10 C 11 C 12
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O 7 0.0000
N 8 3.6055 0.0000
C 9 2.6458 1.7320 0.0000
C 10 3.0000 2.6457 1.0000 0.0000
C 11 2.6458 3.4641 1.7320 1.0000 0.0000
C 12 1.7321 3.6055 2.0000 1.7320 1.0000 0.0000
C 13 3.4641 1.0000 1.0000 1.7320 2.6457 2.9999
C 14 1.0001 2.9999 1.7320 2.0000 1.7320 1.0000
C 15 4.5826 1.0001 2.6458 3.4641 4.3589 4.5826
C 16 3.0000 1.0000 2.0000 3.0000 3.6055 3.4641
C 17 5.0001 1.7321 3.4641 4.3589 5.1962 5.2915
C 18 3.6056 1.7320 3.0000 4.0000 4.5826 4.3589
H 19 2.6009 1.2346 0.6200 1.6200 2.2901 2.3715
H 20 3.3533 3.2380 1.6200 0.6200 0.8743 1.8396
H 21 3.2380 3.5191 1.8397 0.8743 0.6200 1.6199
H 22 2.2901 4.0600 2.3715 1.8396 0.8743 0.6200
H 23 3.7221 1.5967 1.0813 1.4156 2.4059 2.9561
H 24 4.0761 1.0812 1.5968 2.1829 3.1512 3.5888
H 25 0.9341 2.6781 1.9293 2.5342 2.5045 1.8500
H 26 2.5563 1.5968 2.1944 3.1671 3.6167 3.3038
H 27 4.6339 1.0813 2.4059 3.1022 4.0507 4.3997
H 28 5.1957 1.5968 3.1512 3.8917 4.8281 5.1245
H 29 2.5564 1.0812 1.4332 2.4267 2.9898 2.8556
H 30 4.3434 2.7431 1.8397 1.4158 2.2901 3.1408
H 31 3.5191 4.8708 3.1408 2.2901 1.4158 1.8397
H 32 1.7732 4.8212 3.3533 3.1408 2.2901 1.4158
H 33 0.6200 3.4849 2.8292 3.3533 3.1408 2.2901
H 34 5.1440 2.1829 3.8917 4.8281 5.6148 5.6192
H 35 4.4225 1.4155 3.1021 4.0506 4.8210 4.8262
H 36 4.0024 1.4155 2.9561 3.9399 4.6339 4.5429
H 37 4.1713 2.1828 3.5889 4.5875 5.1957 4.9779
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 2.6457 0.0000
C 15 1.7321 4.0000 0.0000
C 16 1.7320 2.6457 1.7321 0.0000
C 17 2.6458 4.5826 1.0000 2.0000 0.0000
C 18 2.6457 3.4641 2.0000 1.0000 1.7321 0.0000
H 19 0.8743 1.8396 2.2146 1.3800 2.9436 2.3800
H 20 2.2901 2.3715 4.0131 3.6200 4.9340 4.6200
H 21 2.6008 2.2900 4.3318 3.8242 5.2330 4.8212
H 22 3.3532 1.6200 5.0104 4.0130 5.7745 4.9340
H 23 0.6200 2.8113 2.1829 2.3451 3.1512 3.2657
H 24 0.6200 3.2656 1.4155 2.0295 2.4059 2.8113
H 25 2.6215 0.8500 3.6500 2.0790 4.0771 2.7609
H 26 2.1829 2.3875 2.3452 0.6200 2.5069 1.0812
H 27 1.4156 3.9399 0.6200 2.0295 1.5967 2.5068
H 28 2.1829 4.5875 0.6199 2.3451 1.0812 2.5068
H 29 1.4155 2.0783 2.0295 0.6200 2.5068 1.5967
H 30 1.7733 3.3533 3.2069 3.4849 4.2029 4.4187
H 31 4.0130 2.8292 5.7415 5.0104 6.6019 5.9770
H 32 4.3433 1.8397 5.8193 4.4726 6.4222 5.2330
H 33 3.5191 1.4158 4.4187 2.7431 4.7207 3.2069
H 34 3.1512 4.8384 1.5967 2.1943 0.6200 1.6278
H 35 2.4059 4.0630 1.0812 1.4332 0.6200 1.1267
H 36 2.4059 3.7220 1.4332 1.0812 1.1267 0.6200
H 37 3.1512 4.0761 2.1943 1.5967 1.6278 0.6200
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.2400 0.0000
H 21 2.4522 0.3800 0.0000
H 22 2.8315 1.7320 1.4157 0.0000
H 23 1.2868 1.8777 2.2280 3.2032 0.0000
H 24 1.4767 2.6726 3.0176 3.9061 0.7971 0.0000
H 25 1.7472 3.0167 3.0073 2.4700 2.9608 3.2177
H 26 1.6081 3.7774 3.9278 3.8927 2.7657 2.5703
H 27 2.1013 3.6063 3.9476 4.7686 1.7320 0.9350
H 28 2.7751 4.4027 4.7420 5.5225 2.5291 1.7320
H 29 0.8251 3.0448 3.2295 3.3965 1.9785 1.8727
H 30 2.2901 1.4674 1.8397 3.1644 1.1541 1.7992
H 31 3.7058 1.8397 1.4674 1.2346 3.6871 4.4691
H 32 3.6200 3.1644 2.8736 1.4674 4.3562 4.9496
H 33 2.6458 3.7759 3.7058 2.8736 3.8679 4.1068
H 34 3.3298 5.4201 5.7008 6.1354 3.6917 2.9752
H 35 2.5340 4.6496 4.9210 5.3388 2.9752 2.3120
H 36 2.3529 4.5534 4.7953 5.0842 3.0114 2.4432
H 37 2.9702 5.2069 5.4197 5.5540 3.7661 3.2325
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 1.6850 0.0000
H 27 3.7196 2.6463 0.0000
H 28 4.2643 2.9532 0.7971 0.0000
H 29 1.6224 0.7971 2.1561 2.6462 0.0000
H 30 3.7403 3.8639 2.6630 3.4289 3.0670 0.0000
H 31 3.6748 4.9811 5.3920 6.1817 4.3920 3.2401
H 32 2.4759 4.1530 5.7093 6.3937 3.9169 4.5380
H 33 0.9072 2.2194 4.5519 5.0385 2.4046 4.6201
H 34 4.2477 2.5913 2.2063 1.6888 2.7727 4.7740
H 35 3.5091 1.9015 1.6888 1.4514 1.9884 4.0920
H 36 3.1079 1.4515 1.9884 1.9014 1.6888 4.1585
H 37 3.3536 1.6888 2.7727 2.5912 2.2063 4.9189
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 2.3715 0.0000
H 33 4.1077 2.3716 0.0000
H 34 7.0292 6.6668 4.7982 0.0000
H 35 6.2361 5.8977 4.1203 0.7971 0.0000
H 36 6.0474 5.5403 3.6656 1.1417 0.5109 0.0000
H 37 6.5935 5.8293 3.7365 1.3079 1.1417 0.7971
H 37
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H 37 0.0000
ATOMIC CHARGES
Cl 1 -0.1241026039
Cl 2 -0.1241026039
O 3 -0.3417058512
O 4 -0.3865238708
O 5 -0.3864014573
O 6 -0.3841101874
O 7 -0.3648795030
N 8 -0.2975666648
C 9 0.1027066214
C 10 0.1109432910
C 11 0.1140205012
C 12 0.1339256217
C 13 0.0279017131
C 14 0.1853502503
C 15 0.0124628587
C 16 0.0124628587
C 17 0.0353444457
C 18 0.0353444457
H 19 0.0636472789
H 20 0.0646381295
H 21 0.0647575602
H 22 0.0670892036
H 23 0.0452749261
H 24 0.0452749261
H 25 0.0935438927
H 26 0.0438001575
H 27 0.0438001575
H 28 0.0438001575
H 29 0.0438001575
H 30 0.2100029607
H 31 0.2100050314
H 32 0.2101103766
H 33 0.2125609699
H 34 0.0442060622
H 35 0.0442060622
H 36 0.0442060622
H 37 0.0442060622
BOND ANGLES
14 3 9 C3 O3 C3 119.999
3 9 10 O3 C3 C3 120.001
3 9 13 O3 C3 C3 119.999
3 9 19 O3 C3 HC 59.999
9 3 14 C3 O3 C3 119.999
3 14 25 O3 C3 HC 59.999
11 10 4 C3 C3 O3 119.999
10 4 30 C3 O3 HO 120.002
20 10 4 HC C3 O3 59.999
10 4 30 C3 O3 HO 120.002
12 11 5 C3 C3 O3 120.001
11 5 31 C3 O3 HO 119.997
21 11 5 HC C3 O3 59.998
11 5 31 C3 O3 HO 119.997
14 12 6 C3 C3 O3 119.998
12 6 32 C3 O3 HO 120.000
22 12 6 HC C3 O3 60.002
12 6 32 C3 O3 HO 120.000
33 7 14 HO O3 C3 119.998
7 14 25 O3 C3 HC 60.002
14 7 33 C3 O3 HO 119.998
15 8 13 C3 N3 C3 119.998
8 13 23 N3 C3 HC 159.996
8 13 24 N3 C3 HC 79.997
16 8 13 C3 N3 C3 120.001
8 13 23 N3 C3 HC 159.996
8 13 24 N3 C3 HC 79.997
13 8 15 C3 N3 C3 119.998
8 15 17 N3 C3 C3 119.998
8 15 27 N3 C3 HC 79.998
8 15 28 N3 C3 HC 160.007
16 8 15 C3 N3 C3 120.001
8 15 17 N3 C3 C3 119.998
8 15 27 N3 C3 HC 79.998
8 15 28 N3 C3 HC 160.007
13 8 16 C3 N3 C3 120.001
8 16 18 N3 C3 C3 120.001
8 16 26 N3 C3 HC 160.002
8 16 29 N3 C3 HC 79.995
15 8 16 C3 N3 C3 120.001
8 16 18 N3 C3 C3 120.001
8 16 26 N3 C3 HC 160.002
8 16 29 N3 C3 HC 79.995
13 9 10 C3 C3 C3 120.001
9 10 4 C3 C3 O3 120.001
9 10 11 C3 C3 C3 120.001
9 10 20 C3 C3 HC 179.974
19 9 10 HC C3 C3 179.974
9 10 4 C3 C3 O3 120.001
9 10 11 C3 C3 C3 120.001
9 10 20 C3 C3 HC 179.974
10 9 13 C3 C3 C3 120.001
9 13 23 C3 C3 HC 80.004
9 13 24 C3 C3 HC 160.002
19 9 13 HC C3 C3 59.999
9 13 23 C3 C3 HC 80.004
9 13 24 C3 C3 HC 160.002
10 9 19 C3 C3 HC 179.974
13 9 19 C3 C3 HC 59.999
4 10 11 O3 C3 C3 119.999
10 11 5 C3 C3 O3 120.001
10 11 12 C3 C3 C3 119.999
10 11 21 C3 C3 HC 60.002
20 10 11 HC C3 C3 59.999
10 11 5 C3 C3 O3 120.001
10 11 12 C3 C3 C3 119.999
10 11 21 C3 C3 HC 60.002
4 10 20 O3 C3 HC 59.999
11 10 20 C3 C3 HC 59.999
5 11 12 O3 C3 C3 120.001
11 12 6 C3 C3 O3 120.001
11 12 14 C3 C3 C3 120.001
11 12 22 C3 C3 HC 59.999
21 11 12 HC C3 C3 179.974
11 12 6 C3 C3 O3 120.001
11 12 14 C3 C3 C3 120.001
11 12 22 C3 C3 HC 59.999
5 11 21 O3 C3 HC 59.998
12 11 21 C3 C3 HC 179.974
6 12 14 O3 C3 C3 119.998
12 14 25 C3 C3 HC 179.974
22 12 14 HC C3 C3 179.974
12 14 25 C3 C3 HC 179.974
6 12 22 O3 C3 HC 60.002
14 12 22 C3 C3 HC 179.974
24 13 23 HC C3 HC 79.999
23 13 24 HC C3 HC 79.999
27 15 17 HC C3 C3 160.004
15 17 34 C3 C3 HC 159.996
15 17 35 C3 C3 HC 79.997
28 15 17 HC C3 C3 79.995
15 17 34 C3 C3 HC 159.996
15 17 35 C3 C3 HC 79.997
17 15 27 C3 C3 HC 160.004
28 15 27 HC C3 HC 80.009
17 15 28 C3 C3 HC 79.995
27 15 28 HC C3 HC 80.009
26 16 18 HC C3 C3 79.997
16 18 36 C3 C3 HC 79.997
16 18 37 C3 C3 HC 159.996
29 16 18 HC C3 C3 160.004
16 18 36 C3 C3 HC 79.997
16 18 37 C3 C3 HC 159.996
18 16 26 C3 C3 HC 79.997
29 16 26 HC C3 HC 80.007
18 16 29 C3 C3 HC 160.004
26 16 29 HC C3 HC 80.007
35 17 34 HC C3 HC 79.999
34 17 35 HC C3 HC 79.999
37 18 36 HC C3 HC 79.999
36 18 37 HC C3 HC 79.999
TORSION ANGLES
14 3 9 10 0.026
14 3 9 13 179.974
14 3 9 19 179.974
9 3 14 7 179.974
9 3 14 12 0.026
9 3 14 25 179.974
9 10 4 30 0.026
11 10 4 30 179.974
20 10 4 30 179.974
10 11 5 31 179.974
12 11 5 31 0.026
21 11 5 31 179.974
11 12 6 32 179.974
14 12 6 32 0.026
22 12 6 32 179.974
33 7 14 3 0.026
33 7 14 12 179.974
33 7 14 25 0.026
15 8 13 9 179.974
15 8 13 23 0.026
15 8 13 24 0.026
16 8 13 9 0.026
16 8 13 23 179.974
16 8 13 24 179.974
13 8 15 17 179.974
13 8 15 27 0.026
13 8 15 28 0.026
16 8 15 17 0.026
16 8 15 27 179.974
16 8 15 28 179.974
13 8 16 18 179.974
13 8 16 26 0.026
13 8 16 29 0.026
15 8 16 18 0.026
15 8 16 26 179.974
15 8 16 29 179.974
3 9 10 4 179.974
3 9 10 11 0.026
3 9 10 20 180.000
13 9 10 4 0.026
13 9 10 11 179.974
13 9 10 20 180.000
19 9 10 4 180.000
19 9 10 11 180.000
19 9 10 20 180.000
3 9 13 8 0.026
3 9 13 23 179.974
3 9 13 24 179.974
10 9 13 8 179.974
10 9 13 23 0.026
10 9 13 24 0.026
19 9 13 8 0.026
19 9 13 23 179.974
19 9 13 24 179.974
4 10 11 5 0.026
4 10 11 12 179.974
4 10 11 21 0.026
9 10 11 5 179.974
9 10 11 12 0.026
9 10 11 21 179.974
20 10 11 5 0.026
20 10 11 12 179.974
20 10 11 21 0.026
5 11 12 6 0.026
5 11 12 14 179.974
5 11 12 22 0.026
10 11 12 6 179.974
10 11 12 14 0.026
10 11 12 22 179.974
21 11 12 6 0.026
21 11 12 14 179.974
21 11 12 22 0.026
6 12 14 3 179.974
6 12 14 7 0.026
6 12 14 25 180.000
11 12 14 3 0.026
11 12 14 7 179.974
11 12 14 25 180.000
22 12 14 3 180.000
22 12 14 7 180.000
22 12 14 25 180.000
8 15 17 2 179.974
8 15 17 34 0.026
8 15 17 35 0.026
27 15 17 2 0.026
27 15 17 34 179.974
27 15 17 35 179.974
28 15 17 2 0.026
28 15 17 34 179.974
28 15 17 35 179.974
8 16 18 1 179.974
8 16 18 36 0.026
8 16 18 37 0.026
26 16 18 1 0.026
26 16 18 36 179.974
26 16 18 37 179.974
29 16 18 1 0.026
29 16 18 36 179.974
29 16 18 37 179.974
CHIRAL ATOMS
C 9 is chiral: clockwise
C 10 is chiral: clockwise
C 11 is chiral: clockwise
C 12 is chiral: counterclockwise
C 14 is chiral: counterclockwise
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