3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-4.6227 2.7030 0.2674 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.0637 0.6359 1.1834 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4660 1.9471 1.3612 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6038 -0.0852 2.3220 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3478 -2.0601 0.5588 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2308 0.7046 -0.0486 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0983 -2.1034 -0.5166 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2054 -3.7518 -0.4556 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8259 1.2658 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5763 1.2385 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9241 2.2558 -1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1460 1.6953 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1489 -0.4005 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4601 -0.0137 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0838 -1.6564 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0589 -1.1210 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2341 1.1445 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3984 -1.1281 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2696 -2.4541 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5754 1.1518 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1465 0.0320 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8514 1.7609 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7850 0.4436 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1949 0.4633 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 2.0876 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6836 3.2474 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 2.3502 -2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5423 0.8390 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9452 2.4322 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2580 -3.0179 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8203 2.0300 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8437 -1.9996 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1895 0.0423 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3721 -4.1541 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0240 -4.3513 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
5 19 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 30 1 0 0 0 0
8 19 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
17 20 2 0 0 0 0
17 31 1 0 0 0 0
18 21 2 0 0 0 0
18 32 1 0 0 0 0
20 21 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxamide
4.2 InChl
InChI=1S/C13H14BrN3O3S/c14-8-3-4-10-9(7-8)12(11(16-10)13(15)18)21(19,20)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6H2,(H2,15,18)
4.3 InChlKey
FEPUPYVRZUWCQB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Br)C(=O)N
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
