3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
6.0024 1.3373 0.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9504 -0.9814 -0.0833 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8662 -3.4025 -0.3285 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2228 -0.3978 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6641 0.0456 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5125 -0.8394 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2496 -0.3432 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3075 -1.1034 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4230 0.8979 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2277 0.3447 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2048 0.5952 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5746 -0.5216 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6901 1.4798 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7660 0.7700 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3322 1.1931 1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3091 1.4437 -1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8728 1.7426 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6978 -2.2605 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9248 -1.9938 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1474 0.7331 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1729 -2.1106 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6154 1.4731 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8184 -0.0753 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7775 0.3723 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4045 -1.0851 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8344 2.4841 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7712 1.4259 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7303 1.8717 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7327 2.4033 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6257 0.7064 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 30 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 18 3 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 7 2 3 0 0 0
6 18 1 0 0 0 0
7 20 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
9 13 2 0 0 0 0
9 22 1 0 0 0 0
10 15 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 14 2 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-hydroxyanilino)-2-phenylprop-2-enenitrile
4.2 InChl
InChI=1S/C15H12N2O/c16-10-13(12-4-2-1-3-5-12)11-17-14-6-8-15(18)9-7-14/h1-9,11,17-18H
4.3 InChlKey
BZOZJNZKJXFUQF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=CNC2=CC=C(C=C2)O)C#N
4.5 lsomeric SMILES
-
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
