3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 94 0 0 0 0 0 0 0999 V2000
9.5349 -0.2804 -1.4282 S 0 0 0 0 0 0 0 0 0 0 0 0
-9.5510 -0.9480 -0.8333 S 0 0 0 0 0 0 0 0 0 0 0 0
10.5790 -0.7656 -0.2679 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5807 -1.2789 -2.4860 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7987 1.1201 -1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9787 -0.1462 0.3228 O 0 5 0 0 0 0 0 0 0 0 0 0
-9.8663 -0.3284 -2.1306 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9075 -2.3725 -0.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0161 5.2366 -0.9516 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1910 -0.7271 1.0332 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.6619 -1.1056 -0.3378 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7078 6.4527 0.8898 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9495 -2.6643 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9658 -1.5642 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8467 -1.9481 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8284 -2.8748 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4694 -0.4460 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7781 -1.9213 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4504 -2.2396 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4667 0.3137 1.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4990 -3.8710 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4393 -3.0658 -1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0291 -0.9129 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2121 -1.5364 -0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7892 1.2546 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0991 -2.8723 2.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9592 -4.2906 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1913 0.7334 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -2.6135 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9561 -0.3567 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6880 -0.1910 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1628 -1.9512 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0519 2.3787 1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2844 -2.7497 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4496 0.7689 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6730 0.0823 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8077 -0.9488 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4433 -2.0932 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0690 0.0596 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3325 3.3043 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0041 -2.1628 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4310 0.9495 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1574 -2.6789 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6104 4.4541 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0505 5.4071 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4006 7.4765 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7969 7.1068 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9435 6.8069 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1632 0.8327 2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7250 -0.1731 2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7434 -4.6586 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3677 -4.3055 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8120 -3.5962 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0038 -2.2109 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6604 -3.8333 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2461 -3.4671 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5896 -2.4178 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5254 1.7063 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0824 0.7259 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3990 -3.5249 2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1118 -3.2268 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0048 -1.8656 2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2556 -4.9839 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7637 -4.3052 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9674 -4.6928 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6527 -3.5283 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8246 1.6150 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8083 -0.6672 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0957 0.2675 -1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7146 -2.7347 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7656 2.9593 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3199 1.9492 2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2818 -3.6517 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0292 1.6860 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1371 0.8839 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4323 -1.2189 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5684 0.8491 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6122 2.7243 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0627 3.7114 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8836 -1.2169 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3488 1.5070 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0301 0.5972 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7101 1.6516 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1627 -3.6032 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1612 4.0573 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3210 5.0279 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5275 -0.7830 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7217 6.5001 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3397 8.3989 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8858 7.6457 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9604 6.5403 -0.4465 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 87 1 0 0 0 0
9 45 2 0 0 0 0
10 15 2 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
11 19 1 0 0 0 0
11 23 1 0 0 0 0
11 31 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
12 88 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
13 22 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 19 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 34 2 3 0 0 0
20 25 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 36 1 0 0 0 0
24 30 2 0 0 0 0
24 57 1 0 0 0 0
25 33 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 35 2 0 0 0 0
28 67 1 0 0 0 0
29 38 2 3 0 0 0
29 66 1 0 0 0 0
30 35 1 0 0 0 0
31 42 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 37 2 0 0 0 0
32 70 1 0 0 0 0
33 40 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 41 1 0 0 0 0
34 73 1 0 0 0 0
35 74 1 0 0 0 0
36 39 2 0 0 0 0
36 75 1 0 0 0 0
37 39 1 0 0 0 0
38 43 1 0 0 0 0
38 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
40 79 1 0 0 0 0
41 43 2 3 0 0 0
41 80 1 0 0 0 0
42 81 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
43 84 1 0 0 0 0
44 45 1 0 0 0 0
44 85 1 0 0 0 0
44 86 1 0 0 0 0
46 47 1 0 0 0 0
46 89 1 0 0 0 0
46 90 1 0 0 0 0
47 48 3 0 0 0 0
48 91 1 0 0 0 0
M CHG 2 6 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
2-[5-[3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
4.2 InChl
InChI=1S/C36H43N3O7S2/c1-7-22-37-34(40)17-13-10-14-23-39-31-21-19-27(48(44,45)46)25-29(31)36(5,6)33(39)16-12-9-11-15-32-35(3,4)28-24-26(47(41,42)43)18-20-30(28)38(32)8-2/h1,9,11-12,15-16,18-21,24-25H,8,10,13-14,17,22-23H2,2-6H3,(H2-,37,40,41,42,43,44,45,46)
4.3 InChlKey
SDCASIAEYVOHMO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(C1=CC=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)NCC#C)(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
