3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-2.2587 0.5812 -0.1482 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0745 0.7462 0.2579 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0176 -2.0119 -0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1162 2.5442 -0.5713 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5068 0.1909 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6246 0.3095 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5061 1.2807 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7168 0.8391 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8984 0.1025 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4784 -1.1938 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8700 -1.2822 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6601 -1.9303 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2747 0.9588 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2020 -0.3543 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0738 0.0821 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2417 -1.2572 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1136 -0.8207 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0292 0.4550 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6976 -1.4905 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1503 1.3443 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4580 0.9065 1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6177 1.7530 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5237 2.0737 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7511 1.9186 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5637 -1.7387 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6250 -3.0081 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 2.0232 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8533 -0.1819 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6248 0.5966 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6960 -1.7791 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4682 -1.0028 2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1607 -0.5908 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5069 -2.1937 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8057 -2.9510 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5764 -0.0678 2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7173 1.5065 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4180 1.4294 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 11 1 0 0 0 0
3 34 1 0 0 0 0
4 20 2 0 0 0 0
5 8 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 14 2 0 0 0 0
6 15 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
12 26 1 0 0 0 0
13 18 2 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C17H16O4/c1-20-16-11-13(7-9-15(16)18)8-10-17(19)21-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3/b10-8+
4.3 InChlKey
DZAPHTCUSDTZAT-CSKARUKUSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)OCC2=CC=CC=C2)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OCC2=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
