3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-1.6200 -0.6169 0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7429 1.6878 -0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 -2.6503 0.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9796 -0.2511 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8889 -1.2783 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1594 -0.4007 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4874 0.3075 1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4722 0.1336 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1898 0.9569 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3334 -1.0569 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5011 1.2627 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4859 1.0888 -1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9042 -1.1334 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0003 1.6534 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3941 1.6588 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5378 -0.3553 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5683 1.0026 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6733 -0.5763 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5333 -1.4327 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9779 -1.8535 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9664 -1.9810 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1042 0.0121 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0773 -0.2981 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3055 1.5044 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3292 -2.1145 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9013 1.7028 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8742 1.3936 -2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9971 -2.2156 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7893 2.3974 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4058 2.7154 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4490 -0.8717 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5136 0.4924 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5791 2.6133 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 19 1 0 0 0 0
2 17 1 0 0 0 0
2 33 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 12 2 0 0 0 0
8 23 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 16 2 0 0 0 0
10 25 1 0 0 0 0
11 14 2 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 18 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C16H14O3/c17-15-9-6-13(7-10-15)8-11-16(18)19-12-14-4-2-1-3-5-14/h1-11,17H,12H2/b11-8+
4.3 InChlKey
RGZZCZQQPNJCPO-DHZHZOJOSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)C=CC2=CC=C(C=C2)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)COC(=O)/C=C/C2=CC=C(C=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
