3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
4.4144 3.4688 -1.0489 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.0646 -0.2459 1.6892 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 1.0265 2.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 -1.4806 2.4505 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0171 -2.1641 -1.2868 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3744 -0.4349 0.8761 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 1.8861 0.7156 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2148 0.5761 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3036 0.0030 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0927 -1.4012 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8980 -1.6410 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4349 -0.0543 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2978 0.8697 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9335 -2.4262 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1267 -1.1776 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8028 1.2167 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1248 2.2372 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5545 0.2412 -1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1864 -1.0298 -0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8625 1.3643 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9875 2.6734 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5393 -3.9062 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6876 0.3991 -2.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3762 -2.5655 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1726 0.4868 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8502 -2.1762 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2717 2.1041 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7178 -1.9124 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1394 2.3597 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8229 3.7338 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5902 -4.0708 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4586 -4.1967 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3083 -4.5221 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5410 1.2716 -2.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7752 -0.4736 -2.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6273 0.5219 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 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 12 1 0 0 0 0
5 14 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 21 2 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 24 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 22 1 0 0 0 0
15 19 1 0 0 0 0
15 26 1 0 0 0 0
16 20 2 0 0 0 0
16 27 1 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 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
4. 国际命名与标识
4.1 IUPAC Name
1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone
4.2 InChl
InChI=1S/C16H13BrN2O3S/c1-10-3-5-13(6-4-10)23(21,22)19-9-15(11(2)20)14-7-12(17)8-18-16(14)19/h3-9H,1-2H3
4.3 InChlKey
XLSZIQOYBFJCGX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2N=CC(=C3)Br)C(=O)C
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
