3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
27 28 0 0 0 0 0 0 0999 V2000
-3.7008 3.0881 -0.0165 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3653 -4.0804 -0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0817 -0.5578 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9435 -0.4744 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2212 -1.7569 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 -1.6829 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4868 -0.0107 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4654 -0.0069 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3580 0.0757 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3048 0.1347 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3008 1.1221 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2792 1.1260 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6970 1.6904 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1338 1.2350 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0804 1.2940 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4949 1.8440 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8512 -3.0400 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7186 -2.6022 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1849 -0.4439 2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1466 -0.4371 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0845 -0.3872 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9898 -0.2819 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6184 1.5514 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5798 1.5582 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4563 1.6635 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3616 1.7685 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0988 2.7467 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 17 3 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
5 6 2 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 12 2 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 15 2 0 0 0 0
10 22 1 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
14 16 2 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-2-(4-chlorophenyl)-3-phenylprop-2-enenitrile
4.2 InChl
InChI=1S/C15H10ClN/c16-15-8-6-13(7-9-15)14(11-17)10-12-4-2-1-3-5-12/h1-10H/b14-10-
4.3 InChlKey
JJGLLZWUWIKTAG-UVTDQMKNSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=C(C#N)C2=CC=C(C=C2)Cl
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C(/C#N)\C2=CC=C(C=C2)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