3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-4.1753 1.2918 -0.9889 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9408 3.4404 -0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2420 0.8302 -2.3649 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6886 2.6064 -0.6428 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 -4.0308 0.0755 N 0 0 2 0 0 0 0 0 0 0 0 0
3.8120 1.6058 0.5178 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4795 -2.6133 -0.2120 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9385 -2.6258 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1800 -4.0338 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8587 -4.7615 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2755 -1.7042 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6230 -0.2964 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8010 -4.3495 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7556 0.7058 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8601 0.2723 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5036 1.8855 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3906 0.7081 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9036 3.0698 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2000 1.8839 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8893 2.5129 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5487 3.0480 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6077 1.8877 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9232 2.2583 1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5640 1.1189 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0556 0.1226 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5956 0.5365 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1834 -1.1799 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2879 -0.3848 1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8758 -2.1013 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4280 -1.7037 1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8542 -2.2742 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6412 -2.4410 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1209 -1.8758 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4898 -4.0226 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9743 -4.5191 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2707 -4.6982 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0119 -5.8177 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8762 -2.0636 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2341 -1.7557 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3454 -3.8478 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6640 -5.4248 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2444 -4.0649 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7839 -0.1671 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1717 -0.2184 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 3.9927 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0928 3.9683 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8816 2.5951 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5390 3.1550 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5706 1.4296 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4495 2.0469 2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3556 0.4175 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4903 1.5561 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7542 -1.5099 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7161 -0.0760 2.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9833 -3.1288 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9661 -2.4213 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 24 1 0 0 0 0
1 25 1 0 0 0 0
2 20 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 44 1 0 0 0 0
18 21 2 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone
4.2 InChl
InChI=1S/C24H26N2O3S/c1-18(27)26-17-20(16-21-7-6-13-25(21)2)23-15-19(10-11-24(23)26)12-14-30(28,29)22-8-4-3-5-9-22/h3-5,8-12,14-15,17,21H,6-7,13,16H2,1-2H3/b14-12+/t21-/m1/s1
4.3 InChlKey
MDVODIFOKYRNHD-ZISLFAKRSA-N
4.4 Canonical SMILES
CC(=O)N1C=C(C2=C1C=CC(=C2)C=CS(=O)(=O)C3=CC=CC=C3)CC4CCCN4C
4.5 lsomeric SMILES
CC(=O)N1C=C(C2=C1C=CC(=C2)/C=C/S(=O)(=O)C3=CC=CC=C3)C[C@H]4CCCN4C
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
