3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 0 0 0 0 0 0999 V2000
-7.8345 -1.5319 -1.6938 S 0 0 0 0 0 0 0 0 0 0 0 0
8.4940 -0.5914 -1.0965 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.8975 -2.0643 -0.5720 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4156 -0.3434 -2.3001 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4367 -2.6650 -2.5138 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8161 -1.9478 -1.5645 O 0 5 0 0 0 0 0 0 0 0 0 0
8.7693 0.4572 -2.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9920 -0.2727 0.2499 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 8.0533 0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3083 6.5214 -1.5243 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9930 -0.0500 1.3358 N 0 3 0 0 0 0 0 0 0 0 0 0
2.6430 -0.7403 -0.2623 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0705 -2.2862 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9617 -1.3664 1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3170 -1.1609 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3016 -1.5409 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2052 -0.2290 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5330 -1.1583 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8229 -1.0044 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4146 -3.4377 1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2712 -2.7772 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6720 1.2664 1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9876 -0.6487 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0139 -1.3819 1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2016 -2.8263 2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2466 -0.4138 2.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4079 -1.9644 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1049 2.1605 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4169 -1.3643 1.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2009 0.7033 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5921 -0.4237 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2046 -0.9938 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0898 -1.1723 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4232 -1.0397 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5406 -0.2767 -1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3203 0.2834 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7799 3.5750 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7580 -0.6188 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9329 -0.2634 -1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2021 -1.6627 -1.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2432 4.4896 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9484 5.8902 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4517 6.8183 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0475 -4.1858 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9507 -3.0815 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5093 -3.9457 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9690 -1.9466 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8591 -3.4721 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3619 -3.3038 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5659 1.6882 2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9311 1.1223 2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9916 -1.6461 3.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5614 -3.1169 2.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2406 -2.9885 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9971 -3.5163 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6082 -0.6358 3.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0742 0.6324 2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2874 -0.4934 3.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4720 -2.9921 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 1.7106 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8043 2.2396 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4942 -1.6860 2.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1465 1.7292 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7737 0.1687 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9669 0.2984 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8234 -1.2818 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1179 -0.9735 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9355 -0.0065 -2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1119 1.0033 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0435 3.5130 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6865 4.0208 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3600 0.0188 -2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0471 -2.0521 -2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8554 -2.4688 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3984 -1.4261 -2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3309 4.0563 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9757 4.5513 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8595 6.3249 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1807 5.8339 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7609 -2.3809 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1510 8.6611 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 34 1 0 0 0 0
2 6 1 0 0 0 0
2 7 2 0 0 0 0
2 8 2 0 0 0 0
2 38 1 0 0 0 0
3 80 1 0 0 0 0
9 43 1 0 0 0 0
9 81 1 0 0 0 0
10 43 2 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 24 1 0 0 0 0
16 17 2 0 0 0 0
16 27 1 0 0 0 0
17 30 1 0 0 0 0
18 29 2 0 0 0 0
19 23 2 0 0 0 0
19 32 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 28 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 35 1 0 0 0 0
24 33 2 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 34 2 0 0 0 0
27 59 1 0 0 0 0
28 37 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 33 1 0 0 0 0
29 62 1 0 0 0 0
30 36 2 0 0 0 0
30 63 1 0 0 0 0
31 40 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 38 2 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
34 36 1 0 0 0 0
35 39 2 0 0 0 0
35 68 1 0 0 0 0
36 69 1 0 0 0 0
37 41 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 39 1 0 0 0 0
39 72 1 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
41 42 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
42 43 1 0 0 0 0
42 78 1 0 0 0 0
42 79 1 0 0 0 0
M CHG 2 6 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-2-[(E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
4.2 InChl
InChI=1S/C31H38N2O8S2/c1-6-32-25-16-14-21(42(36,37)38)19-23(25)30(2,3)27(32)11-10-12-28-31(4,5)24-20-22(43(39,40)41)15-17-26(24)33(28)18-9-7-8-13-29(34)35/h10-12,14-17,19-20H,6-9,13,18H2,1-5H3,(H2-,34,35,36,37,38,39,40,41)
4.3 InChlKey
YDNYBBRGPORVRT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(C1=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)O)(C)C
4.5 lsomeric SMILES
CCN\1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(/C1=C/C=C/C3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)O)(C)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
