3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
2.9726 2.1868 0.6299 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1142 2.3573 2.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7141 3.0152 -0.2968 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1491 -3.4510 -0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3322 1.6156 -0.7199 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3106 2.2462 0.2216 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4147 0.2069 0.8398 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0338 1.6680 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4673 2.5456 -1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4294 1.3162 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0070 2.2113 -1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7416 1.9195 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7016 0.9728 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5907 -0.4293 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3231 0.4988 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8154 1.3513 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6885 -0.8959 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6749 -1.3648 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1692 -0.4644 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7486 0.1649 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9175 -2.2568 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8910 -2.7295 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4480 -1.7978 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0273 -1.1684 -1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9956 -3.1663 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8769 -2.1498 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9746 -4.4024 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6392 0.9546 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2475 2.6682 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6602 3.5823 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6775 2.4760 -2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6243 1.4093 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6016 0.2792 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2230 1.2207 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6134 2.9528 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9417 1.8639 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9717 2.9493 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2467 2.3196 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2669 0.1752 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8107 -1.0507 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8351 -0.2115 2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8696 0.9128 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7772 -2.5979 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1888 -3.4557 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3096 -2.5087 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3604 -1.4368 -2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1442 -4.2309 0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6575 -4.2112 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2356 -5.3845 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9295 -4.4580 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole
4.2 InChl
InChI=1S/C20H23N3O3S/c1-26-17-6-8-18(9-7-17)27(24,25)23-12-10-22(11-13-23)15-16-14-21-20-5-3-2-4-19(16)20/h2-9,14,21H,10-13,15H2,1H3
4.3 InChlKey
XEMBFAUMYFIIJN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3=CNC4=CC=CC=C43
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
