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
-3.8666 -0.5076 1.2291 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5142 0.1939 2.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6624 -1.7214 1.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7587 2.5327 0.7923 N 0 0 2 0 0 0 0 0 0 0 0 0
3.5019 -2.6896 -1.3656 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4190 1.3254 0.0266 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3623 1.8367 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6414 3.3281 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8340 3.6033 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8848 0.1907 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4572 -0.9901 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0042 2.4109 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1621 -1.5787 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 -1.6949 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2173 -2.6426 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9444 -1.3075 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1703 -2.1090 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1111 -3.4522 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4639 -1.8285 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0859 -3.1643 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3714 -0.8496 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7274 0.6255 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6054 0.1461 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5257 1.9983 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2817 1.0397 -1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2021 2.8920 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0801 2.4126 -1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2937 0.9901 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3410 1.6999 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4333 1.3259 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8516 3.5989 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7672 3.9034 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7721 4.5963 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7602 3.5465 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0485 0.5440 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6573 -0.1532 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9192 1.6483 2.3208 H 1 0 0 0 0 0 0 0 0 0 0 0
6.2344 3.3531 2.0500 H 1 0 0 0 0 0 0 0 0 0 0 0
6.8542 2.1537 0.8981 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2992 -1.5815 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8711 -0.4844 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8372 -3.3619 -2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2600 -1.4443 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0010 -2.7716 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 -4.2736 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9579 -3.7808 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8567 0.1050 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6461 -1.2565 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7713 -0.9191 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8409 2.3921 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9638 0.6667 -2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0438 3.9609 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6059 3.1084 -2.1284 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
M ISO 3 37 2 38 2 39 2
4. 国际命名与标识
4.1 IUPAC Name
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-(trideuteriomethyl)pyrrolidin-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/i1D3
4.3 InChlKey
PWVXXGRKLHYWKM-ZDRPVFGASA-N
4.4 Canonical SMILES
CN1CCCC1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1CCC[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
