3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-7.2907 0.0957 0.3608 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.1121 1.5758 -0.8832 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7925 1.3898 -0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5923 -0.0442 -0.5014 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7125 -1.0878 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9149 -0.0226 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8337 0.2512 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6262 -0.9949 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3588 0.3033 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8706 0.7763 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3070 -0.7997 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3508 -2.4530 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1917 0.7977 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5222 -0.8174 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4751 1.2734 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6281 -0.7784 1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5705 0.0203 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 -0.8657 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8624 1.2249 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5795 0.1553 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2166 0.8456 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1941 -1.9141 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 1.3822 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 -1.3792 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2679 -2.4694 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5499 -2.8549 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6754 -3.1669 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0465 -1.6099 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9305 2.1101 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9200 -1.3707 2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5974 0.0354 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4569 -1.7004 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3711 2.0270 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6784 2.0445 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 34 1 0 0 0 0
3 9 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
5 8 2 0 0 0 0
5 12 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
11 16 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 17 2 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 17 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-1-(4-chlorophenyl)-3-(3-hydroxyanilino)but-2-en-1-one
4.2 InChl
InChI=1S/C16H14ClNO2/c1-11(18-14-3-2-4-15(19)10-14)9-16(20)12-5-7-13(17)8-6-12/h2-10,18-19H,1H3/b11-9-
4.3 InChlKey
SNEQASFEVWLKOJ-LUAWRHEFSA-N
4.4 Canonical SMILES
CC(=CC(=O)C1=CC=C(C=C1)Cl)NC2=CC(=CC=C2)O
4.5 lsomeric SMILES
C/C(=C/C(=O)C1=CC=C(C=C1)Cl)/NC2=CC(=CC=C2)O
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
