3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-6.1916 -0.5196 0.6823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7065 0.6226 -2.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6016 -1.7264 -0.4543 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4893 1.1041 0.2779 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1587 0.9130 1.4398 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1657 1.1755 -2.0752 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3626 -3.7685 0.7861 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4064 -2.9216 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7609 -4.2523 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4512 -3.9088 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0571 -0.5663 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1200 0.5441 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7466 0.3009 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8603 1.3690 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5957 1.8532 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3245 2.6759 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6979 2.9190 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3122 1.0110 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5343 0.7460 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3892 3.8403 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4174 0.6912 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7562 0.5555 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0348 0.2728 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4199 -1.0470 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8765 1.3217 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6464 -1.3178 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1031 1.0508 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4881 -0.2690 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0414 -2.6692 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3231 -2.7520 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6794 -4.3119 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2425 -4.9682 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3974 -4.3921 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8320 -3.7375 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 -1.7463 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3466 -0.7095 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6624 2.0618 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0862 3.9326 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7339 3.7621 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7806 3.8992 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9290 4.7896 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1638 0.5040 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4367 1.1056 -2.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1407 1.3773 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7604 -1.8627 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5871 2.3540 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7584 1.8676 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4473 -0.4639 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 22 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
5 21 2 0 0 0 0
6 18 1 0 0 0 0
6 43 1 0 0 0 0
6 44 1 0 0 0 0
7 29 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[5-amino-4-(3-cyanobenzoyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
4.2 InChl
InChI=1S/C22H19N5O2/c1-13-5-6-16(22(29)26-17-7-8-17)10-19(13)27-21(24)18(12-25-27)20(28)15-4-2-3-14(9-15)11-23/h2-6,9-10,12,17H,7-8,24H2,1H3,(H,26,29)
4.3 InChlKey
VGUSQKZDZHAAEE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NC2CC2)N3C(=C(C=N3)C(=O)C4=CC=CC(=C4)C#N)N
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
