3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-4.7556 -3.1034 2.2817 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.6315 -1.0982 -2.3653 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4580 3.4387 -1.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0715 -1.9819 -0.3019 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2320 -0.1080 -0.9655 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6181 1.9108 0.3709 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4469 0.8958 0.7689 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5260 2.2570 1.1771 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7589 1.4969 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2300 1.7917 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9901 2.5201 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3800 0.7954 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2179 2.0627 2.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4715 -0.1579 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8542 2.1854 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7999 0.1076 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9906 1.4847 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9362 -0.5931 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0315 0.0954 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4161 -0.1680 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5766 -1.0658 0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6264 -1.9837 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4659 -1.0860 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2164 -0.6349 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5711 -1.9939 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1755 -2.8111 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8269 -4.2565 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7050 3.3284 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0596 1.2919 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0754 2.4824 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0179 1.0186 2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0628 2.3949 3.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6588 2.6507 2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8374 3.2675 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9597 -0.4505 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8328 2.0405 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9234 -1.6739 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3550 0.5292 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8454 -1.0670 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3899 -2.7098 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3781 -2.6812 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0615 -2.5220 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6507 -4.9197 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9309 -4.5531 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6031 -4.3965 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
3 11 2 0 0 0 0
4 24 1 0 0 0 0
4 26 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
12 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 24 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 25 1 0 0 0 0
23 25 2 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-oxo-4H-pyrazol-1-yl]ethyl]benzoate
4.2 InChl
InChI=1S/C20H18Cl2N2O3/c1-3-27-20(26)14-6-4-13(5-7-14)12(2)24-19(25)11-18(23-24)15-8-16(21)10-17(22)9-15/h4-10,12H,3,11H2,1-2H3/t12-/m0/s1
4.3 InChlKey
CMDLPGHRFICBDM-LBPRGKRZSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC=C(C=C1)C(C)N2C(=O)CC(=N2)C3=CC(=CC(=C3)Cl)Cl
4.5 lsomeric SMILES
CCOC(=O)C1=CC=C(C=C1)[C@H](C)N2C(=O)CC(=N2)C3=CC(=CC(=C3)Cl)Cl
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
