3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 92 0 0 0 0 0 0 0999 V2000
-9.8559 -1.8154 -1.9938 S 0 0 0 0 0 0 0 0 0 0 0 0
11.2852 0.0268 -1.0997 S 0 0 0 0 0 0 0 0 0 0 0 0
-10.9301 -2.4097 -0.9146 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4663 -0.6408 -2.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3873 -2.9170 -2.8192 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6800 -1.3079 -1.5740 O 0 5 0 0 0 0 0 0 0 0 0 0
11.5460 1.1000 -2.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7266 0.3480 0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6521 8.0376 0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6736 6.5307 -1.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1739 -0.1923 1.2093 N 0 3 0 0 0 0 0 0 0 0 0 0
5.4228 -0.3836 -0.4545 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1378 -2.4169 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3846 -1.7146 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4540 -1.2753 1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7070 -0.9788 1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3559 -0.4080 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5889 -0.5638 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9248 1.1257 1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4633 -3.5976 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2824 -2.8541 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2894 -0.8241 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7732 -0.2294 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4503 -2.1698 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3614 2.0608 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9969 -2.4317 1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9136 -0.0305 2.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3810 0.4875 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1625 -1.4544 1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4942 -1.2825 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3892 -0.0991 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9720 -0.4926 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1095 3.4786 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4596 0.0355 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3475 0.1827 -1.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1613 -1.0874 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5467 -0.0774 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7412 0.2572 -2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5771 4.4332 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0469 -1.1877 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0779 -1.3428 -2.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8445 -0.9450 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3564 5.8348 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7242 -1.3326 1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 -1.2103 1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3987 -1.0673 1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8651 6.8011 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8491 1.5029 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2033 0.9977 2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0400 -3.2788 2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5492 -4.0752 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0502 -4.3617 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9924 -2.0002 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8223 -3.5608 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3615 -3.3480 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4619 -3.1931 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4175 1.6555 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0375 2.1264 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3438 -2.7607 2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0317 -2.5531 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8488 -3.1192 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2587 -0.2913 3.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7051 1.0111 2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9459 -0.0699 3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3791 1.5087 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1595 -1.7970 2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5338 0.4528 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7565 0.6478 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5760 -0.7655 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0464 3.8800 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3965 3.4323 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2737 0.7261 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7585 0.4384 -2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2203 -1.4194 2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1856 0.5706 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6352 4.0447 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2864 4.4796 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1095 -0.8420 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9615 -1.7011 -2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7231 -2.1648 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3021 -1.1248 -2.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6616 -0.7453 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2971 6.2250 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6112 5.7961 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6645 -1.6728 2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7790 -1.5035 2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3351 -0.7286 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7683 -2.7550 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3322 8.6701 -0.4378 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 30 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 37 1 0 0 0 0
3 88 1 0 0 0 0
9 47 1 0 0 0 0
9 89 1 0 0 0 0
10 47 2 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 17 2 0 0 0 0
14 24 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 23 2 0 0 0 0
18 32 1 0 0 0 0
19 25 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 36 2 3 0 0 0
23 35 1 0 0 0 0
24 30 2 0 0 0 0
24 56 1 0 0 0 0
25 33 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 34 2 0 0 0 0
28 65 1 0 0 0 0
29 40 2 3 0 0 0
29 66 1 0 0 0 0
30 34 1 0 0 0 0
31 41 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 37 2 0 0 0 0
32 69 1 0 0 0 0
33 39 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 72 1 0 0 0 0
35 38 2 0 0 0 0
35 73 1 0 0 0 0
36 42 1 0 0 0 0
36 74 1 0 0 0 0
37 38 1 0 0 0 0
38 75 1 0 0 0 0
39 43 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
40 44 1 0 0 0 0
40 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
42 45 2 3 0 0 0
42 82 1 0 0 0 0
43 47 1 0 0 0 0
43 83 1 0 0 0 0
43 84 1 0 0 0 0
44 46 2 3 0 0 0
44 85 1 0 0 0 0
45 46 1 0 0 0 0
45 86 1 0 0 0 0
46 87 1 0 0 0 0
M CHG 2 6 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
4.2 InChl
InChI=1S/C35H42N2O8S2/c1-6-36-29-20-18-25(46(40,41)42)23-27(29)34(2,3)31(36)15-11-8-7-9-12-16-32-35(4,5)28-24-26(47(43,44)45)19-21-30(28)37(32)22-14-10-13-17-33(38)39/h7-9,11-12,15-16,18-21,23-24H,6,10,13-14,17,22H2,1-5H3,(H2-,38,39,40,41,42,43,44,45)
4.3 InChlKey
CZWUESRDTYLNDE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(C1=CC=CC=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
-
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
