3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-0.8406 1.7798 -0.4611 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5216 -1.7966 -0.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7833 -1.5093 0.0962 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.1501 -0.1840 -0.1816 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4165 0.1487 0.1831 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1327 0.2322 -0.7059 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4077 -1.5190 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1513 -0.3159 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9845 0.5866 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4780 0.2984 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4306 -2.5821 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3086 -2.7769 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8255 1.5391 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4502 -0.4629 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5447 -0.6192 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1323 2.0138 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7570 0.0117 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0981 1.2501 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8551 0.0735 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9967 1.1386 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9150 -0.3529 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2347 1.7667 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2612 1.2796 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4643 -2.3606 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4395 -3.5028 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8871 -2.7782 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1787 -2.5964 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5912 -3.3441 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 -3.4197 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5171 1.1596 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1115 2.1502 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2179 -1.4148 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3999 2.9752 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5075 -0.5789 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1156 1.6199 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1951 1.4988 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8451 -1.1863 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3932 2.6072 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2464 1.7334 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 30 1 0 0 0 0
6 21 1 0 0 0 0
6 23 2 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 17 2 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)pyridine-3-carboxamide
4.2 InChl
InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)
4.3 InChlKey
BRZANEXCSZCZCI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CN=CC=C3
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
