3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
1.2057 1.6898 -0.5929 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9956 -2.5942 0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2758 1.0121 0.1802 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9088 -0.2422 -1.4971 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7068 -0.4649 -0.3325 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7684 0.8347 -1.4099 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3672 -0.7522 -0.1409 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1371 0.1077 -0.0523 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 1.2215 -0.3468 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1881 -0.9962 0.3254 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5296 1.4234 -0.1356 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5512 1.5287 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0215 -0.1180 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9394 2.8996 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4311 1.5862 2.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9366 -1.0213 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3725 1.5746 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1688 -2.3503 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6611 -1.2831 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0597 -0.5670 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0680 -3.1603 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 -2.6242 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8437 -1.4142 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3541 -0.9914 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 0.8031 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5276 0.1403 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1865 1.3288 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5932 3.0440 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5313 -0.9017 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1902 0.2868 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7291 0.8461 1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2980 2.8545 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3263 3.2408 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7089 3.6577 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8607 0.6026 2.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8450 1.9002 3.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2599 2.2929 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8316 2.4928 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1720 -2.7608 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2101 -4.2072 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9864 -3.3139 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3403 0.2358 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7592 -1.9648 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6927 2.2629 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6807 3.6179 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1063 3.4878 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2160 3.0913 -1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0625 -1.8146 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2693 0.3620 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 28 1 0 0 0 0
2 23 2 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 13 2 0 0 0 0
5 16 2 0 0 0 0
5 19 1 0 0 0 0
6 17 2 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
7 42 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 26 1 0 0 0 0
9 25 2 0 0 0 0
10 26 2 0 0 0 0
10 29 1 0 0 0 0
11 27 2 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
18 39 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
24 43 1 0 0 0 0
26 27 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 30 2 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]-1-pyrazin-2-ylpyrazole-4-carboxamide
4.2 InChl
InChI=1S/C19H19N9O2/c1-12(2)27-11-22-25-17(27)14-5-4-6-15(23-14)24-18(29)13-10-28(26-19(13)30-3)16-9-20-7-8-21-16/h4-12H,1-3H3,(H,23,24,29)
4.3 InChlKey
FTPVMITWJIXRGQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C=NN=C1C2=NC(=CC=C2)NC(=O)C3=CN(N=C3OC)C4=NC=CN=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
