3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
2.5366 0.9920 -1.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5795 2.2200 0.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8348 -0.3806 0.3270 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9392 -2.5700 -0.1741 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3568 -0.0991 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7982 -0.0011 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4231 -0.2859 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 0.5821 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7591 -0.8739 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1746 0.4888 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3691 -0.9674 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5208 -0.9146 -0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4655 1.0067 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9108 -0.8204 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8553 1.1010 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5780 0.1874 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7647 0.2431 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1833 -0.0950 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0203 0.9062 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4651 0.7394 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6060 -1.4587 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0155 1.1897 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3621 -1.4114 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3689 1.0425 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0840 -1.5744 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0165 -1.7064 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9176 1.7271 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1866 -0.9677 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4735 -1.5316 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3750 1.8857 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6601 0.2609 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0984 1.3159 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8100 -0.2975 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6244 1.1174 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6385 2.2690 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 19 1 0 0 0 0
2 35 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
3 28 1 0 0 0 0
4 21 3 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 2 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-2-cyano-3-hydroxy-N-(4-phenylphenyl)but-2-enamide
4.2 InChl
InChI=1S/C17H14N2O2/c1-12(20)16(11-18)17(21)19-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,20H,1H3,(H,19,21)/b16-12-
4.3 InChlKey
MUVPBAIVOHJDOC-VBKFSLOCSA-N
4.4 Canonical SMILES
CC(=C(C#N)C(=O)NC1=CC=C(C=C1)C2=CC=CC=C2)O
4.5 lsomeric SMILES
C/C(=C(\C#N)/C(=O)NC1=CC=C(C=C1)C2=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
