3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
3.2140 -1.4308 0.5362 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3167 -2.7397 0.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9405 0.9230 -0.1827 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2657 0.6994 0.2733 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2219 -0.4004 0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8931 -0.3845 -0.0751 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1300 -0.5638 -0.4082 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0153 2.1076 -0.3338 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7166 3.2469 -0.4603 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 0.4207 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8550 -0.1269 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6616 0.3867 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 -0.8952 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 1.4627 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9408 -1.1690 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4025 1.1888 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3309 -0.1995 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3410 -1.6119 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2428 -0.3366 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7575 -0.3702 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0336 0.1932 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8565 -1.6472 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8419 1.7071 0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7908 0.9871 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2138 1.5136 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0711 -2.7876 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0620 -1.4525 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1179 2.2704 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4570 -2.6976 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0897 1.4240 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9832 2.8231 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4737 -0.1712 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3450 -1.2756 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6624 -1.0941 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 -1.7528 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3027 2.4927 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2133 -2.2117 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1037 2.0105 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4805 1.6839 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8247 0.4124 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6240 -1.3988 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0281 2.3237 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1687 2.0192 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6021 -3.7601 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1437 -1.3912 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2589 3.2957 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0646 -3.5962 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9940 0.8329 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9084 -1.5161 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0051 2.1701 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7758 3.5513 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8976 -2.2310 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1514 -0.1565 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2867 -1.9044 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 22 2 0 0 0 0
3 32 2 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
4 39 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
5 40 1 0 0 0 0
6 18 1 0 0 0 0
6 19 2 0 0 0 0
7 21 1 0 0 0 0
7 32 1 0 0 0 0
7 49 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 50 1 0 0 0 0
9 31 2 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 20 2 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
18 22 1 0 0 0 0
18 26 2 0 0 0 0
19 24 1 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
21 25 2 0 0 0 0
23 28 2 0 0 0 0
23 42 1 0 0 0 0
24 30 2 0 0 0 0
25 28 1 0 0 0 0
25 43 1 0 0 0 0
26 29 1 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
30 31 1 0 0 0 0
30 48 1 0 0 0 0
31 51 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
4.2 InChl
InChI=1S/C25H20N6O3/c1-2-23(32)27-19-6-3-5-16(15-19)24(33)28-17-9-11-18(12-10-17)29-25(34)22-8-4-7-20(30-22)21-13-14-26-31-21/h2-15H,1H2,(H,26,31)(H,27,32)(H,28,33)(H,29,34)
4.3 InChlKey
WQVPGYMGERDXLH-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CC(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC(=O)C3=CC=CC(=N3)C4=CC=NN4
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
