3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-4.4339 0.8635 2.4250 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1991 2.0401 -0.3754 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2110 -1.9949 0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8069 -0.2255 -0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0659 -1.4055 0.1630 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5913 0.2547 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1903 -0.1470 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9429 0.8634 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7000 -1.1961 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5578 0.9273 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8314 1.0843 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9604 -1.2983 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8585 0.3000 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2239 1.1633 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3528 -1.2194 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3536 0.3989 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0176 0.9815 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9846 0.0114 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0736 0.3003 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9083 -0.0684 -1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3485 -0.2657 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1832 -0.6346 -1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9034 -0.7333 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5167 -2.2980 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5343 2.0014 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3277 2.0259 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5165 -2.2781 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9608 -0.7631 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7176 2.1209 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9458 -2.1159 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.0570 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0688 0.0728 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3625 0.0006 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9234 -0.3505 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6154 -0.9984 -2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8960 -1.1740 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 8 2 0 0 0 0
3 9 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 15 2 0 0 0 0
12 27 1 0 0 0 0
13 17 2 0 0 0 0
13 28 1 0 0 0 0
14 18 2 0 0 0 0
14 29 1 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 23 2 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione
4.2 InChl
InChI=1S/C18H13ClN2O2/c19-16-12-5-4-7-13(16)8-6-11-15-17(22)20-21(18(15)23)14-9-2-1-3-10-14/h1-12H,(H,20,22)/b8-6+,15-11+
4.3 InChlKey
VVZJFICTTKPNCK-KVDBUQHUSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)N2C(=O)C(=CC=CC3=CC=CC=C3Cl)C(=O)N2
4.5 lsomeric SMILES
C1=CC=C(C=C1)N2C(=O)/C(=C/C=C/C3=CC=CC=C3Cl)/C(=O)N2
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
