|
5-Bromo-4-chloro-3-indolyl-alpha-D-galactopyranoside |
|
|
|
ID: API-28612 CAS:107021-38-5 Supplier:APIchem SMILES:Brc1c(Cl)c2c(OC3OC(C(O)C(O)C3O)CO)c[nH]c2cc1 ChemMol.com FORMULA: C14H15BrClNO6
MASS: 408.6290
EXACT MASS: 406.9771269
INTERATOMIC DISTANCES
Br 1 Cl 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
Br 1 0.0000
Cl 2 2.0000 0.0000
O 3 5.5056 3.8497 0.0000
O 4 3.9283 2.1371 1.7320 0.0000
O 5 7.1278 5.1364 3.0000 3.4641 0.0000
O 6 7.9281 6.0648 2.6458 4.0000 2.0000 0.0000
O 7 5.2051 3.2054 2.6457 2.0000 2.0000 3.4641
O 8 8.1270 6.4906 2.6458 4.3589 3.6056 1.7321
N 9 3.9773 3.3393 2.8139 2.5788 5.6654 5.4135
C 10 6.4787 4.5308 2.0000 2.6457 1.0001 1.7321
C 11 6.9281 5.0723 1.7320 3.0000 1.7321 1.0000
C 12 5.4879 3.5319 1.7320 1.7320 1.7321 2.6458
C 13 6.4936 4.7827 1.0000 2.6457 2.6458 1.7321
C 14 4.9282 3.1017 1.0000 1.0000 2.6458 3.0000
C 15 7.1549 5.5745 1.7321 3.4641 3.4642 2.0000
C 16 3.5497 2.1709 2.0000 1.0000 4.3589 4.5826
C 17 2.6458 1.7321 2.9905 1.7764 5.2388 5.5736
C 18 3.0000 2.6458 3.3730 2.5819 5.9651 6.0188
C 19 4.2473 3.1210 1.8352 1.7764 4.6765 4.4626
C 20 1.7320 1.0000 3.7756 2.2534 5.6142 6.2404
C 21 2.6457 3.0000 4.3731 3.4783 6.9134 7.0188
C 22 1.0000 1.7320 4.6905 3.2419 6.6130 7.2096
C 23 1.7320 2.6457 4.9432 3.7444 7.2020 7.5590
H 24 6.2644 4.2789 2.3716 2.6008 0.8743 2.2900
H 25 7.2538 5.3387 2.2900 3.3532 1.2348 0.8743
H 26 4.8756 2.9129 1.8397 1.2346 2.2901 3.2380
H 27 6.2894 4.7020 0.8743 2.6008 3.2380 2.2901
H 28 4.6557 2.9758 0.8743 0.8742 3.2380 3.3533
H 29 6.6530 5.1597 1.4156 3.1021 3.7221 2.5069
H 30 7.4331 5.9568 2.1829 3.8917 4.0762 2.5069
H 31 7.7317 5.7446 3.3533 4.0130 0.6200 1.7732
H 32 8.2519 6.3384 3.1408 4.3433 1.7733 0.6200
H 33 5.6862 3.6970 3.1407 2.6199 1.7732 3.5191
H 34 4.8521 3.6188 1.4315 1.9694 4.4041 3.9730
H 35 8.5596 6.9883 3.1407 4.8707 4.2100 2.2901
H 36 4.4380 3.9419 3.1514 3.1515 6.0920 5.6615
H 37 3.1407 3.6200 4.7178 3.9875 7.3800 7.3544
H 38 1.8397 3.1407 5.5553 4.3604 7.8143 8.1759
O 7 O 8 N 9 C 10 C 11 C 12
------------------------------------------------------------------
O 7 0.0000
O 8 4.5826 0.0000
N 9 4.5573 4.8836 0.0000
C 10 1.7320 3.0000 4.6943 0.0000
C 11 2.6458 2.0000 4.5433 1.0000 0.0000
C 12 1.0000 3.6056 4.0464 1.0000 1.7321 0.0000
C 13 3.0000 1.7321 3.6853 1.7320 1.0000 2.0000
C 14 1.7320 3.4641 3.0519 1.7320 2.0000 1.0000
C 15 4.0000 1.0000 3.8969 2.6458 1.7320 3.0000
C 16 2.9999 4.5826 1.6095 3.4640 3.6055 2.6457
C 17 3.6729 5.5415 1.6117 4.3906 4.5921 3.5071
C 18 4.5610 5.6990 0.9941 5.0511 5.0829 4.2572
C 19 3.6729 4.0951 0.9940 3.7016 3.5672 3.0842
C 20 3.8193 6.3952 2.5576 4.8748 5.2418 3.9113
C 21 5.4048 6.6663 1.8228 6.0197 6.0804 5.1910
C 22 4.7955 7.2704 2.9792 5.8725 6.2138 4.9112
C 23 5.5054 7.3912 2.6956 6.3815 6.5848 5.4721
H 24 1.2347 3.6200 4.8895 0.6200 1.6200 0.8743
H 25 2.6009 2.3716 5.1012 0.8743 0.6200 1.8397
H 26 0.8742 4.0602 3.7238 1.6200 2.2902 0.6200
H 27 3.3532 1.8397 3.1952 2.2900 1.6200 2.3716
H 28 2.2900 3.5192 2.4375 2.2900 2.3716 1.6200
H 29 3.9399 1.5968 3.2871 2.8113 2.0295 2.9561
H 30 4.5875 1.0813 3.9408 3.2657 2.3451 3.5889
H 31 2.6200 3.4849 6.1019 1.4158 1.8397 2.2901
H 32 3.5191 2.2901 5.9420 1.8397 1.4158 2.8292
H 33 0.6200 4.8213 5.1740 1.8396 2.8292 1.4157
H 34 3.6664 3.4924 1.4478 3.4078 3.1317 2.9388
H 35 5.1927 0.6199 5.1448 3.6200 2.6199 4.2100
H 36 5.1041 4.9458 0.6200 5.1041 4.8499 4.5301
H 37 5.9473 6.8675 1.9872 6.4597 6.4451 5.6729
H 38 6.0948 7.9793 3.2152 6.9997 7.2033 6.0858
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.7320 0.0000
C 15 1.0000 2.6458 0.0000
C 16 3.0000 1.7320 3.6056 0.0000
C 17 3.9900 2.6708 4.5531 0.9941 0.0000
C 18 4.3321 3.3251 4.6999 1.6118 1.0000 0.0000
C 19 2.7491 2.0846 3.0952 0.9941 1.6094 1.6094
C 20 4.7666 3.2471 5.4252 1.8228 1.0001 1.7321
C 21 5.3305 4.2883 5.6700 2.5577 1.7321 1.0001
C 22 5.6892 4.2281 6.2843 2.6956 1.7321 2.0000
C 23 5.9342 4.6691 6.3914 2.9792 2.0000 1.7321
H 24 2.2901 1.8397 3.2380 3.5191 4.3772 5.1302
H 25 1.6200 2.3715 2.2900 4.0601 5.0295 5.5877
H 26 2.3716 0.8744 3.3534 2.2146 2.9964 3.8140
H 27 0.6200 1.8396 0.8743 2.7431 3.7042 3.9229
H 28 1.8397 0.6200 2.6009 1.2346 2.2211 2.7709
H 29 1.0812 2.4059 0.6200 3.1102 4.0259 4.1123
H 30 1.5968 3.1512 0.6200 3.8981 4.7972 4.8188
H 31 2.8292 3.1408 3.5191 4.8708 5.7789 6.4644
H 32 2.2901 3.3532 2.6200 5.0104 5.9911 6.4986
H 33 3.3532 2.2900 4.3433 3.6199 4.2799 5.1777
H 34 2.2418 1.9634 2.4940 1.4479 2.2072 2.2072
H 35 2.2900 4.0130 1.4157 5.0104 5.9426 6.0135
H 36 3.9321 3.5301 3.9914 2.2072 2.2100 1.4478
H 37 5.6395 4.7378 5.8835 3.0272 2.2901 1.4158
H 38 6.5436 5.2887 6.9793 3.5979 2.6200 2.2901
C 19 C 20 C 21 C 22 C 23 H 24
------------------------------------------------------------------
C 19 0.0000
C 20 2.5962 0.0000
C 21 2.5962 2.0000 0.0000
C 22 3.3000 1.0000 1.7320 0.0000
C 23 3.3000 1.7320 1.0000 1.0000 0.0000
H 24 3.9132 4.7401 6.0652 5.7389 6.3320 0.0000
H 25 4.1149 5.6061 6.5788 6.5944 7.0294 1.4158
H 26 2.8142 3.3247 4.7107 4.3240 4.9260 1.4158
H 27 2.3148 4.5582 4.9106 5.4315 5.5829 2.8059
H 28 1.4649 2.9325 3.7535 3.8743 4.2136 2.4522
H 29 2.5181 4.9321 5.0727 5.7572 5.8179 3.3547
H 30 3.2527 5.7176 5.7538 6.5249 6.5408 3.8564
H 31 5.1080 6.1962 7.4283 7.1960 7.7573 1.4674
H 32 4.9742 6.5966 7.4962 7.5811 7.9883 2.2900
H 33 4.2799 4.3771 6.0118 5.3377 6.0813 1.2347
H 34 0.6200 3.1774 3.1774 3.9140 3.9140 3.7064
H 35 4.4326 6.8325 6.9555 7.6746 7.7296 4.2399
H 36 1.4478 3.1226 2.0432 3.4394 3.0069 5.3503
H 37 2.8922 2.6200 0.6200 2.2901 1.4158 6.5460
H 38 3.8842 2.2900 1.4157 1.4158 0.6200 6.9432
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 2.4522 0.0000
H 27 2.2399 2.6201 0.0000
H 28 2.8315 1.4158 1.7321 0.0000
H 29 2.6366 3.2032 0.5870 2.2281 0.0000
H 30 2.8867 3.9062 1.3134 3.0176 0.7971 0.0000
H 31 1.2347 2.8737 3.4457 3.7059 3.8678 4.1068
H 32 1.0000 3.4458 2.8736 3.7760 3.1205 3.1206
H 33 2.6458 1.4673 3.7759 2.8735 4.3561 4.9496
H 34 3.7117 2.7921 1.7508 1.3764 1.9061 2.6330
H 35 2.9787 4.6469 2.2900 4.0131 1.9203 1.2046
H 36 5.4335 4.2542 3.3865 2.9101 3.3714 3.9380
H 37 6.9699 5.2218 5.1742 4.1731 5.2718 5.9041
H 38 7.6494 5.5343 6.1808 4.8325 6.3985 7.1088
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 1.3800 0.0000
H 33 2.3716 3.4641 0.0000
H 34 4.7818 4.5137 4.2463 0.0000
H 35 4.0600 2.8059 5.4399 3.8159 0.0000
H 36 6.4935 6.2188 5.7161 1.7220 5.1358 0.0000
H 37 7.8745 7.8579 6.5598 3.4235 7.1084 2.0176
H 38 8.3727 8.6076 6.6628 4.4924 8.3033 3.4575
H 37 H 38
----------------------
H 37 0.0000
H 38 1.6199 0.0000
ATOMIC CHARGES
Br 1 -0.0487674690
Cl 2 -0.0816000669
O 3 -0.3312749526
O 4 -0.4586743628
O 5 -0.3863580427
O 6 -0.3864871716
O 7 -0.3829210438
O 8 -0.3923656916
N 9 -0.3575277383
C 10 0.1151799294
C 11 0.1119731481
C 12 0.1454296247
C 13 0.1139979437
C 14 0.2308811333
C 15 0.0730506700
C 16 0.1503300247
C 17 0.0608136864
C 18 0.0515594570
C 19 0.0451452421
C 20 0.0675373541
C 21 -0.0365479389
C 22 0.0369843841
C 23 -0.0443711776
H 24 0.0647998914
H 25 0.0646738940
H 26 0.0682964909
H 27 0.0647029816
H 28 0.1084098220
H 29 0.0583706310
H 30 0.0583706310
H 31 0.2100057483
H 32 0.2100035536
H 33 0.2101630952
H 34 0.0844436127
H 35 0.2095080331
H 36 0.1654446419
H 37 0.0638564138
H 38 0.0629636177
BOND ANGLES
14 3 13 C3 O3 C3 119.999
3 13 15 O3 C3 C3 120.003
3 13 27 O3 C3 HC 60.001
13 3 14 C3 O3 C3 119.999
3 14 28 O3 C3 HC 60.007
16 4 14 Car O3 C3 120.001
4 14 28 O3 C3 HC 59.992
14 4 16 C3 O3 Car 120.001
4 16 17 O3 Car Car 125.957
4 16 19 O3 Car Car 125.951
31 5 10 HO O3 C3 119.995
5 10 11 O3 C3 C3 119.997
5 10 12 O3 C3 C3 120.000
5 10 24 O3 C3 HC 59.994
10 5 31 C3 O3 HO 119.995
32 6 11 HO O3 C3 120.004
6 11 13 O3 C3 C3 120.007
6 11 25 O3 C3 HC 59.996
11 6 32 C3 O3 HO 120.004
33 7 12 HO O3 C3 120.002
7 12 14 O3 C3 C3 120.005
7 12 26 O3 C3 HC 59.996
12 7 33 C3 O3 HO 120.002
35 8 15 HO O3 C3 120.001
8 15 29 O3 C3 HC 160.004
8 15 30 O3 C3 HC 80.006
15 8 35 C3 O3 HO 120.001
19 9 18 Car Nar Car 108.101
9 18 21 Nar Car Car 132.152
36 9 18 HC Nar Car 125.949
9 18 21 Nar Car Car 132.152
18 9 19 Car Nar Car 108.101
9 19 34 Nar Car HC 125.951
36 9 19 HC Nar Car 125.950
9 19 34 Nar Car HC 125.951
18 9 36 Car Nar HC 125.949
19 9 36 Car Nar HC 125.950
12 10 11 C3 C3 C3 120.003
10 11 13 C3 C3 C3 119.995
10 11 25 C3 C3 HC 60.002
24 10 11 HC C3 C3 179.974
10 11 13 C3 C3 C3 119.995
10 11 25 C3 C3 HC 60.002
11 10 12 C3 C3 C3 120.003
10 12 14 C3 C3 C3 119.996
10 12 26 C3 C3 HC 179.974
24 10 12 HC C3 C3 60.005
10 12 14 C3 C3 C3 119.996
10 12 26 C3 C3 HC 179.974
11 10 24 C3 C3 HC 179.974
12 10 24 C3 C3 HC 60.005
25 11 13 HC C3 C3 179.974
11 13 15 C3 C3 C3 119.995
11 13 27 C3 C3 HC 179.974
13 11 25 C3 C3 HC 179.974
26 12 14 HC C3 C3 60.009
12 14 28 C3 C3 HC 179.974
14 12 26 C3 C3 HC 60.009
27 13 15 HC C3 C3 60.002
13 15 29 C3 C3 HC 79.992
13 15 30 C3 C3 HC 159.991
15 13 27 C3 C3 HC 60.002
30 15 29 HC C3 HC 79.998
29 15 30 HC C3 HC 79.998
19 16 17 Car Car Car 108.092
16 17 18 Car Car Car 107.855
16 17 20 Car Car Car 132.147
17 16 19 Car Car Car 108.092
16 19 34 Car Car HC 125.948
20 17 18 Car Car Car 119.998
17 18 21 Car Car Car 119.998
18 17 20 Car Car Car 119.998
17 20 22 Car Car Car 120.001
37 21 23 HC Car Car 120.001
21 23 38 Car Car HC 119.998
23 21 37 Car Car HC 120.001
TORSION ANGLES
14 3 13 11 0.026
14 3 13 15 179.974
14 3 13 27 179.974
13 3 14 4 179.974
13 3 14 12 0.026
13 3 14 28 179.974
16 4 14 3 0.026
16 4 14 12 179.974
16 4 14 28 0.026
14 4 16 17 179.974
14 4 16 19 0.026
31 5 10 11 0.026
31 5 10 12 179.974
31 5 10 24 179.974
32 6 11 10 0.026
32 6 11 13 179.974
32 6 11 25 0.026
33 7 12 10 0.026
33 7 12 14 179.974
33 7 12 26 179.974
35 8 15 13 179.974
35 8 15 29 0.026
35 8 15 30 0.026
19 9 18 17 0.026
19 9 18 21 179.974
36 9 18 17 179.974
36 9 18 21 0.026
18 9 19 16 0.026
18 9 19 34 179.974
36 9 19 16 179.974
36 9 19 34 0.026
5 10 11 6 0.026
5 10 11 13 179.974
5 10 11 25 0.026
12 10 11 6 179.974
12 10 11 13 0.026
12 10 11 25 179.974
24 10 11 6 0.026
24 10 11 13 179.974
24 10 11 25 0.026
5 10 12 7 0.026
5 10 12 14 179.974
5 10 12 26 0.026
11 10 12 7 179.974
11 10 12 14 0.026
11 10 12 26 179.974
24 10 12 7 0.026
24 10 12 14 179.974
24 10 12 26 0.026
6 11 13 3 179.974
6 11 13 15 0.026
6 11 13 27 0.026
10 11 13 3 0.026
10 11 13 15 179.974
10 11 13 27 179.974
25 11 13 3 0.026
25 11 13 15 179.974
25 11 13 27 179.974
7 12 14 3 179.974
7 12 14 4 0.026
7 12 14 28 0.026
10 12 14 3 0.026
10 12 14 4 179.974
10 12 14 28 179.974
26 12 14 3 179.974
26 12 14 4 0.026
26 12 14 28 0.026
3 13 15 8 179.974
3 13 15 29 0.026
3 13 15 30 0.026
11 13 15 8 0.026
11 13 15 29 179.974
11 13 15 30 179.974
27 13 15 8 179.974
27 13 15 29 0.026
27 13 15 30 0.026
4 16 17 18 179.974
4 16 17 20 0.026
19 16 17 18 0.026
19 16 17 20 179.974
4 16 19 9 179.974
4 16 19 34 0.026
17 16 19 9 0.026
17 16 19 34 179.974
16 17 18 9 0.026
16 17 18 21 179.974
20 17 18 9 179.974
20 17 18 21 0.026
16 17 20 2 0.026
16 17 20 22 179.974
18 17 20 2 179.974
18 17 20 22 0.026
9 18 21 23 179.974
9 18 21 37 0.026
17 18 21 23 0.026
17 18 21 37 179.974
2 20 22 1 0.026
2 20 22 23 179.974
17 20 22 1 179.974
17 20 22 23 0.026
18 21 23 22 0.026
18 21 23 38 179.974
37 21 23 22 179.974
37 21 23 38 0.026
1 22 23 21 179.974
1 22 23 38 0.026
20 22 23 21 0.026
20 22 23 38 179.974
CHIRAL ATOMS
C 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
C 12 is chiral: counterclockwise
C 13 is chiral: counterclockwise
C 14 is chiral: counterclockwise
|