3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 0 0 0 0 0 0999 V2000
-1.9561 4.8978 -0.4182 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.7599 3.0858 0.9573 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8003 -0.0883 -0.3921 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0783 -1.1403 -1.1268 N 0 3 0 0 0 0 0 0 0 0 0 0
5.0421 -2.0124 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 -1.3941 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9502 -0.8580 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1585 0.2323 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7237 -1.4051 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7873 0.8763 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2503 -2.3706 1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2957 -3.2290 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7940 -0.7077 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6682 -1.6177 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4164 1.7347 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3634 -0.5771 -0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3353 -0.7892 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4941 -2.0619 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7593 1.4107 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2199 -2.7442 1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1779 -0.5094 2.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3540 2.7735 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9368 0.3977 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0328 -0.2285 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1553 1.4884 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3909 -2.2779 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1457 0.0318 -1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4168 -1.1179 -2.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1895 -1.4912 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0104 3.6593 1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8370 0.3887 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2596 -1.5983 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3966 0.5177 -1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 -2.1660 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0248 4.7174 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3786 4.1727 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2021 1.5598 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9635 0.4683 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2757 -2.7099 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0676 -1.5090 2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5771 -3.1755 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6243 -4.0586 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1453 -2.9855 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3228 -3.5971 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0481 1.1071 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3077 2.2476 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9418 -1.6309 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5305 -3.0860 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1888 2.2776 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4268 -3.2686 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5567 -3.4099 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0603 -2.6071 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3616 -1.0020 2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9558 -0.2576 2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7804 0.4320 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4612 2.2544 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7210 3.4003 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0203 0.4800 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3762 -0.3260 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4038 -3.2747 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6422 2.4058 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8215 0.1427 -2.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5026 -1.7147 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0878 -1.5551 -3.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1741 -0.0820 -2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0220 -0.4627 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6386 3.0390 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9167 4.1601 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8135 0.7738 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2967 -0.5791 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0375 1.0019 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0881 -3.2045 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2171 5.3485 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 5.3715 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 36 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 14 2 0 0 0 0
4 16 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 17 2 0 0 0 0
8 19 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 16 1 0 0 0 0
13 24 2 0 0 0 0
14 26 1 0 0 0 0
15 22 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 27 2 0 0 0 0
17 23 1 0 0 0 0
17 47 1 0 0 0 0
18 29 1 0 0 0 0
18 48 1 0 0 0 0
19 25 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 30 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 2 0 0 0 0
23 58 1 0 0 0 0
24 31 1 0 0 0 0
24 59 1 0 0 0 0
25 61 1 0 0 0 0
26 32 2 0 0 0 0
26 60 1 0 0 0 0
27 33 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 34 2 0 0 0 0
29 66 1 0 0 0 0
30 35 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 33 2 0 0 0 0
31 69 1 0 0 0 0
32 34 1 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
34 72 1 0 0 0 0
35 36 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
M CHG 2 1 -1 4 1
4. 国际命名与标识
4.1 IUPAC Name
6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate
4.2 InChl
InChI=1S/C32H38N2O2/c1-31(2)24-16-11-13-18-26(24)33(5)28(31)20-8-6-9-21-29-32(3,4)25-17-12-14-19-27(25)34(29)23-15-7-10-22-30(35)36/h6,8-9,11-14,16-21H,7,10,15,22-23H2,1-5H3
4.3 InChlKey
ADUITIIKCJOZSC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C2=CC=CC=C2[N+](=C1C=CC=CC=C3C(C4=CC=CC=C4N3CCCCCC(=O)[O-])(C)C)C)C
4.5 lsomeric SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/C=C\3/C(C4=CC=CC=C4N3CCCCCC(=O)[O-])(C)C)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
