3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
3.5323 0.2230 -0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 -0.5155 -0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7491 1.3366 0.0273 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0073 -0.1758 -0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9482 -1.2915 0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6690 -0.8798 0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5685 2.1821 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9175 1.8574 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3999 1.0669 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3312 0.4425 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5364 -1.9417 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1793 3.5262 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8840 2.8734 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8050 0.4286 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1433 4.5360 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4944 4.2104 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1174 0.8860 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8548 -0.2727 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7041 -2.4546 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5806 -2.8066 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9164 -3.8329 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7927 -4.1849 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3065 -0.5151 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9606 -4.6980 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8588 3.8346 0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0257 2.3139 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9455 2.6455 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8379 5.5773 0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2441 4.9960 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4962 1.8981 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4536 -1.8168 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3306 -2.4407 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1303 -2.2875 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8218 -4.2333 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0504 -4.8588 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6170 -1.0721 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8637 0.4271 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5932 -1.0922 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1252 -5.7712 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 33 1 0 0 0 0
6 14 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 10 1 0 0 0 0
8 13 2 0 0 0 0
11 19 2 0 0 0 0
11 20 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 24 2 0 0 0 0
21 34 1 0 0 0 0
22 24 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylphthalazin-1-one
4.2 InChl
InChI=1S/C18H15N5O/c1-12-11-16(21-20-12)19-17-14-9-5-6-10-15(14)18(24)23(22-17)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22)
4.3 InChlKey
DSDIWWSXOOXFSI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NN1)NC2=NN(C(=O)C3=CC=CC=C32)C4=CC=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
