3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
3.2922 3.1612 0.0643 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.0704 -1.7527 -0.3617 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0630 -0.8679 -0.3019 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2309 -2.4668 0.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5082 -2.4852 -1.5728 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5181 -1.1969 -0.5819 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1519 -1.0859 1.7293 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3872 -0.9344 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5640 -0.4932 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6354 -0.1651 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0496 -0.9343 -1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3390 -0.4969 -1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2272 -0.3829 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4456 -0.3038 2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8712 0.2970 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8454 0.1496 -1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5027 0.1473 1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2169 -0.7557 2.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0151 1.7428 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7393 1.2125 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3966 1.2103 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2823 1.5779 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9708 2.8793 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5929 1.6032 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1335 0.3408 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5006 -1.0720 -2.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0360 -0.2112 -2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2355 -0.0648 2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6378 -0.2442 -2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0251 -0.2452 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0511 -0.8693 3.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2147 1.6191 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6028 1.6153 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9872 2.4999 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7086 3.5150 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9577 3.5170 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1216 2.4960 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1059 0.0706 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 8 2 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 12 2 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 28 1 0 0 0 0
15 22 2 0 0 0 0
16 20 1 0 0 0 0
16 29 1 0 0 0 0
17 21 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 24 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 25 2 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(3-bromothiophen-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
4.2 InChl
InChI=1S/C18H13BrN2O2S2/c1-12-2-4-13(5-3-12)25(22,23)21-10-7-15-14(6-9-20-18(15)21)17-16(19)8-11-24-17/h2-11H,1H3
4.3 InChlKey
UZHXYAIKTCQGHG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C(C=CN=C32)C4=C(C=CS4)Br
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
