3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
0.2559 -3.6496 -0.4078 I 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.5206 1.2986 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5780 -1.8082 1.7327 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7711 0.4973 2.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4441 -0.7456 0.4603 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 1.4279 0.8927 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4314 0.1976 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4582 -0.3470 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8135 -1.8806 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0565 -1.6632 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5818 0.4599 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2534 0.1598 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5895 1.7441 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7541 0.0025 -1.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3972 1.5418 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0942 -0.6945 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4954 2.1605 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3817 2.0697 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0787 -0.1669 -1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2225 1.2152 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6184 -2.3725 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4303 2.4134 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8939 0.6547 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6265 -1.0197 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6630 0.0260 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7474 2.2239 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0082 -1.7729 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4843 3.1585 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4924 3.1457 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7341 -0.8319 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9888 1.6261 -2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
2 12 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 7 2 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 10 2 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 14 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 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
16 19 2 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(benzenesulfonyl)-2-iodo-4-methylpyrrolo[2,3-b]pyridine
4.2 InChl
InChI=1S/C14H11IN2O2S/c1-10-7-8-16-14-12(10)9-13(15)17(14)20(18,19)11-5-3-2-4-6-11/h2-9H,1H3
4.3 InChlKey
RMKTZEGYISMNLK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C=C(N(C2=NC=C1)S(=O)(=O)C3=CC=CC=C3)I
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
