3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
0.1658 3.0822 -1.0469 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8564 4.1098 -1.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 3.3880 -1.4590 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0817 -1.4282 1.0329 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.5857 -2.0009 0.1021 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0200 -0.1660 -0.5140 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3975 1.6757 -1.8675 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8267 2.6471 1.4468 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3825 2.1180 2.5996 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0484 -1.3096 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5367 -1.1706 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0304 -1.2177 -1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3155 -1.0692 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6053 -1.2151 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8152 -1.2011 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5899 -0.2355 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 -0.7564 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5938 -2.8837 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6804 -1.3272 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2474 -2.2903 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6940 -1.0538 -2.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3187 -1.0655 -2.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 1.0456 -1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9209 -1.2700 2.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3537 -3.1660 2.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6873 -4.1886 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8173 1.7024 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9641 1.0643 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2245 2.5245 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3312 1.9217 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9041 1.6691 2.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2554 2.0671 3.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3811 -2.1863 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4879 -0.4081 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1542 -1.7012 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5753 -0.0270 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5615 -2.3754 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2909 -1.4362 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8619 -3.2339 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0873 -0.9630 -3.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6485 -0.9984 -2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8552 -1.5096 2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1500 -1.9427 2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6502 -0.2391 2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2878 -2.2318 2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1759 -3.7569 2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4248 -3.7226 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5170 -4.8031 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8604 -3.9866 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7707 -4.7829 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 2.6859 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3329 1.0486 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9274 1.5598 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 1.7078 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3990 1.2196 3.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5519 3.0882 4.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1297 1.4651 3.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7261 1.6129 4.5892 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 7 1 0 0 0 0
1 29 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
4 24 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
6 17 2 0 0 0 0
6 28 1 0 0 0 0
7 23 1 0 0 0 0
7 52 1 0 0 0 0
8 9 1 0 0 0 0
8 29 2 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 2 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 19 2 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
16 23 2 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 27 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 28 2 0 0 0 0
27 51 1 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-N-[3-(1-methyl-2,3-dihydroindol-6-yl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-yl]pyrazole-3-sulfonamide
4.2 InChl
InChI=1S/C23H26N6O2S/c1-15(2)29-14-18(17-6-5-16-8-11-27(3)20(16)13-17)22-19(7-10-24-23(22)29)26-32(30,31)21-9-12-28(4)25-21/h5-7,9-10,12-15H,8,11H2,1-4H3,(H,24,26)
4.3 InChlKey
FMWVTCZKCXPKFW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C=C(C2=C(C=CN=C21)NS(=O)(=O)C3=NN(C=C3)C)C4=CC5=C(CCN5C)C=C4
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
