3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-3.7970 0.5256 1.1669 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5789 1.7466 1.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4739 -0.2246 2.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1956 -2.7262 0.8599 N 0 0 2 0 0 0 0 0 0 0 0 0
3.6408 2.7046 -1.2261 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7335 -1.5322 0.1386 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5719 -1.5677 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9442 -3.0331 -1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3115 -3.7656 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9414 -0.2381 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5447 0.9719 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2994 -3.1343 1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2634 1.5614 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3754 1.6804 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3474 2.6567 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0314 1.2829 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0683 2.1085 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2566 3.4905 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3767 1.8196 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 3.1947 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 0.8804 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6534 -0.5571 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4627 -1.9236 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4989 -0.0183 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1387 -2.7778 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1750 -0.8726 -1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9949 -2.2524 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6744 -1.6402 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4958 -0.9838 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0093 -1.1880 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5820 -3.4190 -2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0349 -3.1445 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3284 -4.1546 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9316 -4.6044 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9934 -0.1404 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3657 -0.2562 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6625 -4.0566 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2767 -3.3101 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2657 -2.3785 2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4193 1.5635 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9382 0.4345 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9960 3.3967 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1941 1.3966 2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9047 2.7630 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3436 4.3361 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8157 3.8298 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7779 -0.0742 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5371 1.3263 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7950 -2.3506 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6461 1.0529 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9970 -3.8521 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8400 -0.4636 -2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5205 -2.9177 -2.3449 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 21 1 0 0 0 0
1 22 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
4.2 InChl
InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1
4.3 InChlKey
PWVXXGRKLHYWKM-LJQANCHMSA-N
4.4 Canonical SMILES
CN1CCCC1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4
4.5 lsomeric SMILES
CN1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4
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
