3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
6.9524 -1.8254 -0.2102 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2129 1.0720 -0.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0228 0.7237 0.8938 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0124 3.0122 -0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5440 0.5115 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7157 1.0160 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8337 -1.0483 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4933 -0.7568 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8685 0.2307 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6461 -1.5419 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7100 -0.1633 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3261 1.3409 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5704 0.7327 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4247 1.8136 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6503 -1.2572 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8628 0.0715 1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5700 0.8658 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0792 0.8649 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7433 -2.1163 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9558 -0.7877 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8960 -1.8817 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0669 1.8012 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1690 -2.6781 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7519 2.0114 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5982 -1.1733 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6136 -2.5356 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 2.4074 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5452 1.3508 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4323 2.5231 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4990 2.3728 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7674 -1.4911 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9286 0.9198 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5668 0.2931 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8486 -0.1881 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6957 -2.9710 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8534 -0.6050 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7465 -2.5513 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7281 0.0666 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1176 -3.2019 0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3676 -3.4198 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2295 -2.0959 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 23 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 38 1 0 0 0 0
4 22 2 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 10 2 0 0 0 0
8 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 18 2 0 0 0 0
12 27 1 0 0 0 0
13 17 2 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 20 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 22 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-3-phenylprop-2-enyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C19H18O4/c1-22-18-11-9-16(14-17(18)20)10-12-19(21)23-13-5-8-15-6-3-2-4-7-15/h2-12,14,20H,13H2,1H3/b8-5+,12-10+
4.3 InChlKey
CTPBHCOTQOOMTN-JPFJJCCVSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC(=O)OCC=CC2=CC=CC=C2)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)OC/C=C/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
