3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-0.7664 -3.5328 0.7907 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1498 1.6367 -1.4709 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2554 -2.0250 -0.9029 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8162 -2.3605 1.1755 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9459 -1.6327 1.1593 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0392 0.8689 -0.2832 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7199 -0.3396 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6512 -1.7989 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 0.6706 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4980 1.9011 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5799 -2.5094 -1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2886 0.2854 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5433 0.6563 1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1406 3.1226 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1797 1.8707 2.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4748 3.0837 1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4459 -2.5857 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8854 -1.9537 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4448 -0.8851 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7131 -0.7329 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7057 0.2543 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3381 1.5053 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0574 -0.0120 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3194 2.4385 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6436 2.0744 -0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6271 -2.2425 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4718 -2.0156 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6197 -3.5878 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7622 -2.3463 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7791 -0.1083 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4780 2.3391 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3025 -0.2793 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3698 4.0674 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9255 -1.2336 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6603 1.8656 3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1828 4.0149 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0043 -0.3014 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7481 -3.1241 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2957 1.7837 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4225 -0.9682 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0563 3.4206 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4469 2.7663 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
2 31 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 18 1 0 0 0 0
4 38 1 0 0 0 0
5 20 2 0 0 0 0
6 23 1 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(1H-indol-3-yl)ethyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
4.2 InChl
InChI=1S/C19H17N5O/c25-19(18-10-17(23-24-18)14-4-3-8-20-11-14)21-9-7-13-12-22-16-6-2-1-5-15(13)16/h1-6,8,10-12,22H,7,9H2,(H,21,25)(H,23,24)
4.3 InChlKey
USAFWYSJWUQSHR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=CC(=NN3)C4=CN=CC=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
