3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-0.5330 -1.7705 0.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2974 0.3866 -1.7988 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6707 0.3070 0.2324 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3358 1.6366 0.3499 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6239 0.3586 0.4508 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0485 1.6956 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5635 -0.5542 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6399 0.2119 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0005 -0.0497 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7093 2.9672 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0258 -0.1357 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3609 -1.3960 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9971 0.9327 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2713 -0.9054 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0630 0.3120 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6995 -1.7549 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3358 0.5736 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5857 -1.2353 1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3773 -0.0181 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6870 -0.7702 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6386 -0.7918 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0295 0.2121 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3585 3.1258 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3224 2.9060 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0205 3.8113 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6565 -2.2161 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7653 1.9902 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4781 -1.3021 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8761 0.9188 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9745 -2.8010 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1050 1.3401 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7892 -1.8453 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1974 0.3277 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7292 -1.0498 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6618 -1.0504 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 6 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
15 19 2 0 0 0 0
15 29 1 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
17 31 1 0 0 0 0
18 21 2 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-benzoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
4.2 InChl
InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3
4.3 InChlKey
JDOLPAMOKSAEMD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C(=O)C1C(=O)C2=CC=CC=C2)C3=CC=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
