3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
4.5978 2.6895 -1.9490 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.1336 -0.9888 1.5029 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0223 -0.3778 2.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0795 -1.7618 2.3382 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9806 0.7802 -2.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9823 0.1340 0.6064 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0895 -1.0330 0.5737 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4850 1.3146 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3003 0.0100 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6556 1.1391 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 1.9585 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8809 1.7501 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6545 -2.1988 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9783 1.2178 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8658 1.4010 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2125 2.5186 1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0250 -3.3642 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9448 -1.9704 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8385 0.1640 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3509 -0.9040 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1823 1.8203 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5289 2.9380 1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5140 2.5887 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5861 -4.3014 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5558 -2.9077 -0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8766 -4.0732 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2097 1.4567 -1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4131 2.9158 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5987 0.8079 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4566 2.7989 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0331 -3.5568 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5096 -1.0917 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8727 0.1638 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0076 -1.7344 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7871 3.5361 2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5352 2.9229 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0568 -5.2082 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5633 -2.7332 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3528 -4.8035 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2318 1.8172 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 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 27 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 9 2 0 0 0 0
7 20 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
15 21 2 0 0 0 0
15 29 1 0 0 0 0
16 22 1 0 0 0 0
16 30 1 0 0 0 0
17 24 1 0 0 0 0
17 31 1 0 0 0 0
18 25 2 0 0 0 0
18 32 1 0 0 0 0
19 20 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
21 27 1 0 0 0 0
22 23 2 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 26 2 0 0 0 0
24 37 1 0 0 0 0
25 26 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]benzaldehyde
4.2 InChl
InChI=1S/C20H13BrN2O3S/c21-18-9-10-22-20-17(18)12-19(15-6-4-5-14(11-15)13-24)23(20)27(25,26)16-7-2-1-3-8-16/h1-13H
4.3 InChlKey
WQXUHNBQQDFCID-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C(=CC3=C(C=CN=C32)Br)C4=CC=CC(=C4)C=O
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
