3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 95 0 0 0 0 0 0 0999 V2000
-8.5420 0.6578 1.8709 S 0 0 0 0 0 0 0 0 0 0 0 0
7.7699 1.6501 0.9763 S 0 0 0 0 0 0 0 0 0 0 0 0
-9.6822 1.1034 0.7878 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9689 -0.6119 2.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2615 1.7986 2.7279 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2929 0.3512 0.5273 O 0 5 0 0 0 0 0 0 0 0 0 0
8.1484 2.7726 0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9600 1.9265 2.4079 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4132 -2.1654 -0.3481 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 -4.0560 -1.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6233 -3.7801 1.8917 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2609 -1.8411 -0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6241 -0.1373 -1.2911 N 0 3 0 0 0 0 0 0 0 0 0 0
1.9252 1.1463 0.2423 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2692 -2.7552 0.6076 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9455 2.0464 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0820 1.0448 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1234 1.9914 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0730 1.1476 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8344 -0.1265 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7405 1.5971 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 1.6884 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1646 -1.3853 -1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4408 3.1841 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1833 2.5825 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2788 1.1985 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8263 1.4390 -1.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2060 1.4126 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1840 3.4834 -2.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4928 1.1222 -2.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2949 -2.1720 -0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7103 -1.1769 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5937 1.6978 -1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9376 0.6749 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4209 1.8346 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6911 1.3330 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1019 0.3671 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8959 0.8491 1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7320 -3.4638 -1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8557 -0.9172 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0388 1.4820 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2826 0.9935 1.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8645 -3.1665 -2.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4228 1.8303 2.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3481 -2.3037 -2.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2671 -2.9631 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9788 -3.9907 2.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1864 -3.3469 1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7847 -3.5100 1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6100 -2.5371 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5953 -1.0840 -2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0183 -1.9636 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1457 3.8346 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6080 3.8068 -1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9504 2.8006 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8350 3.1811 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7733 1.7696 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3480 3.2227 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8559 1.7406 -2.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3818 2.4126 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 3.7280 -2.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1908 3.7768 -2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9176 4.1140 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8164 1.3009 -3.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4457 0.0533 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5110 1.3327 -3.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4862 -1.5523 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8953 -2.4553 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5421 -2.1784 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6120 2.0632 -2.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1809 0.0110 0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4077 -0.0249 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9890 2.2067 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8536 1.0759 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3445 0.4723 2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1602 -4.0075 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5604 -4.1173 -1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5536 -1.7315 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7592 0.7071 2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5165 -4.1266 -3.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4455 -2.7028 -3.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2285 2.2937 2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0278 2.6142 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3339 1.4760 2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0484 -1.3151 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9399 -2.1273 -3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5688 1.3044 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8952 -3.6685 3.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0335 -5.0824 2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7286 -2.6905 2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8689 -4.1039 1.3260 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 37 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 41 1 0 0 0 0
3 87 1 0 0 0 0
9 15 1 0 0 0 0
9 46 1 0 0 0 0
10 46 2 0 0 0 0
11 49 2 0 0 0 0
12 50 2 0 0 0 0
13 17 2 0 0 0 0
13 20 1 0 0 0 0
13 23 1 0 0 0 0
14 21 1 0 0 0 0
14 26 1 0 0 0 0
14 34 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
17 27 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 28 1 0 0 0 0
20 32 1 0 0 0 0
21 33 2 3 0 0 0
22 26 2 0 0 0 0
22 35 1 0 0 0 0
23 31 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 38 1 0 0 0 0
27 36 2 3 0 0 0
27 59 1 0 0 0 0
28 37 2 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 39 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 40 2 0 0 0 0
32 69 1 0 0 0 0
33 36 1 0 0 0 0
33 70 1 0 0 0 0
34 44 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 41 2 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
37 40 1 0 0 0 0
38 42 2 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 78 1 0 0 0 0
41 42 1 0 0 0 0
42 79 1 0 0 0 0
43 45 1 0 0 0 0
43 80 1 0 0 0 0
43 81 1 0 0 0 0
44 82 1 0 0 0 0
44 83 1 0 0 0 0
44 84 1 0 0 0 0
45 46 1 0 0 0 0
45 85 1 0 0 0 0
45 86 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
47 88 1 0 0 0 0
47 89 1 0 0 0 0
48 50 1 0 0 0 0
48 90 1 0 0 0 0
48 91 1 0 0 0 0
M CHG 2 6 -1 13 1
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
4.2 InChl
InChI=1S/C35H41N3O10S2/c1-6-36-27-16-14-23(49(42,43)44)21-25(27)34(2,3)29(36)11-10-12-30-35(4,5)26-22-24(50(45,46)47)15-17-28(26)37(30)20-9-7-8-13-33(41)48-38-31(39)18-19-32(38)40/h10-12,14-17,21-22H,6-9,13,18-20H2,1-5H3,(H-,42,43,44,45,46,47)
4.3 InChlKey
SOVMUUCAZOFIQP-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)ON5C(=O)CCC5=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
