3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 90 0 0 0 0 0 0 0999 V2000
-8.4626 -1.0841 -1.4621 S 0 0 0 0 0 0 0 0 0 0 0 0
7.8877 -1.6941 -1.0659 S 0 0 0 0 0 0 0 0 0 0 0 0
-9.5475 -1.1939 -0.2444 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9361 -0.0420 -2.3608 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1986 -2.4264 -1.9552 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4060 -0.3181 -1.0458 O 0 5 0 0 0 0 0 0 0 0 0 0
8.3231 -2.5057 0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0215 -2.3814 -2.3589 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3058 2.6171 0.6771 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4294 0.6340 1.0933 N 0 3 0 0 0 0 0 0 0 0 0 0
2.0716 -1.0215 -0.2455 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3125 4.4124 -0.3985 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7461 -1.6943 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3646 -1.2604 1.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8673 -0.4969 1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9062 -0.9639 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6691 0.4039 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9509 -1.0651 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2298 -1.3143 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9658 2.0146 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0276 -2.5629 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1816 -2.5174 2.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4098 -1.1683 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5788 -0.6795 2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0653 -1.4446 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7697 -0.0702 2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4670 -2.5795 2.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1815 2.4691 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5723 1.3373 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8365 -0.9619 1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0362 -0.8562 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6027 -1.4764 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4766 -0.7808 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9889 -0.5198 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9691 -1.1848 -1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6458 3.8902 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7441 0.8600 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1625 -1.4924 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3525 -1.3479 -2.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8920 4.3691 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 -2.2099 -1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2886 3.4652 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3436 3.4365 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4076 4.5631 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5562 3.7531 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5011 3.0892 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3194 2.0155 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8130 2.6676 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6590 -1.9656 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1685 -3.0807 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6957 -3.3292 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3235 -3.0060 2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8969 -3.2989 1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6590 -1.8890 2.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5588 -0.6599 3.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1329 0.0064 3.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6943 0.8787 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8052 -0.1643 2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8207 -2.5737 3.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4917 -2.7607 2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1756 -3.4369 1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2393 -2.5136 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3583 1.7676 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8112 2.4340 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4060 2.4067 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9051 -1.0081 2.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2900 -0.0985 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4635 -0.3924 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2130 -1.5786 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6870 -0.8388 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3749 -1.0826 -2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0015 3.9401 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4834 4.5741 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4635 1.5821 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7836 -1.3503 -3.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5374 5.3917 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5791 4.4103 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2952 -2.8205 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0974 -2.7784 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2858 -2.0844 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0151 2.4396 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7476 3.8387 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4459 -1.5025 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2666 5.0442 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6734 5.6248 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0744 4.2823 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3368 2.4964 -0.4946 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 83 1 0 0 0 0
9 43 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 18 1 0 0 0 0
11 23 1 0 0 0 0
11 31 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
12 84 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 24 1 0 0 0 0
16 17 2 0 0 0 0
16 25 1 0 0 0 0
17 29 1 0 0 0 0
18 30 2 3 0 0 0
19 23 2 0 0 0 0
19 32 1 0 0 0 0
20 28 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 35 1 0 0 0 0
24 33 2 3 0 0 0
24 55 1 0 0 0 0
25 34 2 0 0 0 0
25 62 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 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 36 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 37 2 0 0 0 0
29 65 1 0 0 0 0
30 33 1 0 0 0 0
30 66 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 38 2 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
34 37 1 0 0 0 0
35 39 2 0 0 0 0
35 71 1 0 0 0 0
36 40 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
37 74 1 0 0 0 0
38 39 1 0 0 0 0
39 75 1 0 0 0 0
40 42 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
42 43 1 0 0 0 0
42 81 1 0 0 0 0
42 82 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
45 46 3 0 0 0 0
46 87 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-[3-[3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
4.2 InChl
InChI=1S/C34H41N3O7S2/c1-7-20-35-32(38)15-10-9-11-21-37-29-19-17-25(46(42,43)44)23-27(29)34(5,6)31(37)14-12-13-30-33(3,4)26-22-24(45(39,40)41)16-18-28(26)36(30)8-2/h1,12-14,16-19,22-23H,8-11,15,20-21H2,2-6H3,(H2-,35,38,39,40,41,42,43,44)
4.3 InChlKey
DVBDEKRWCVSXGU-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)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
