3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-1.0172 -0.6682 1.2232 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7288 0.2542 2.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6701 -1.9502 1.5727 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3392 -0.9733 0.3037 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5625 1.0251 0.8630 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4301 -0.1490 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5364 -2.0803 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3487 -0.7434 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7728 -1.9660 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2422 0.2461 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5526 -0.0591 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4661 -3.1602 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7418 1.1624 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 1.6401 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2041 -0.4399 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2275 1.6409 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9956 1.9388 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1515 0.2687 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1748 2.3496 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1368 1.6636 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2141 -2.6843 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3075 -0.4717 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5475 -3.7373 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4453 -2.7871 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1578 -3.8697 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8591 2.5911 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2453 -1.5239 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4815 2.1957 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8676 2.6518 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2684 2.4905 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8363 1.2786 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9021 -0.2652 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1621 3.4356 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8743 2.2154 -1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
1 10 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 14 2 0 0 0 0
6 8 2 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
9 21 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(benzenesulfonyl)-2,5-dimethylpyrrolo[2,3-b]pyridine
4.2 InChl
InChI=1S/C15H14N2O2S/c1-11-8-13-9-12(2)17(15(13)16-10-11)20(18,19)14-6-4-3-5-7-14/h3-10H,1-2H3
4.3 InChlKey
INUDXXIMJAZOFJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(N=C1)N(C(=C2)C)S(=O)(=O)C3=CC=CC=C3
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
