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
3.6687 -0.6054 -1.1978 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 0.1712 -2.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4223 -1.8415 -1.3157 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9424 2.8458 -0.8524 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.7837 -2.6607 1.2583 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5124 1.6090 -0.1851 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0552 1.7856 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1835 3.2921 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7022 3.9067 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0535 0.3467 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6719 -0.8909 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2356 3.1037 -2.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3985 -1.5259 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5020 -1.6116 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 -2.6334 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1687 -1.2641 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0844 -2.1178 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4203 -3.4954 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2212 -1.8467 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2104 -3.2158 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1589 -0.9406 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5638 0.4402 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4205 -0.1198 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4105 1.8248 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1241 0.7048 1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1139 2.6495 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9707 2.0895 1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4147 1.5714 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3787 1.3494 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0420 1.3263 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2317 3.5532 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5928 3.6420 2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2525 4.8220 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6351 4.1518 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6692 0.2508 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1471 0.3974 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4661 2.3368 -2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1484 3.1379 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5570 4.0600 -2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5387 -1.4735 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0663 -0.4080 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1457 -3.3550 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0349 -1.4034 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7259 -2.7980 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5173 -4.3500 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6382 -3.8729 0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6770 0.0217 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4153 -1.4078 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5488 -1.1957 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7429 2.2808 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7896 0.2688 2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9933 3.7276 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5177 2.7315 2.3520 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-[[(2S)-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-/m0/s1
4.3 InChlKey
PWVXXGRKLHYWKM-IBGZPJMESA-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
