3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-0.4007 -1.2383 0.0712 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6228 -3.3274 -0.1887 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2639 2.0869 -0.6564 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5850 -0.1158 0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0191 2.9771 -0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2128 0.3409 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9442 -1.0195 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9951 -0.0236 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 0.9769 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9246 -2.0022 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5534 0.7639 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4296 -0.0440 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5620 -0.2016 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2506 -1.5594 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1673 1.0411 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0996 -1.1496 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9552 0.2197 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5612 1.0207 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4933 -1.1700 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2241 -0.0848 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4303 1.3972 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 -3.8446 -1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8755 1.7799 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5104 3.1766 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 2.0364 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7587 1.8270 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 -2.2977 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 1.8755 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5560 -2.0064 1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6630 -0.4948 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0041 -2.0331 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7695 2.1309 0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5973 -3.3374 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 -4.9093 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3454 -3.7312 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2266 1.9619 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5006 1.0055 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9251 0.7146 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9360 2.8800 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8854 3.6458 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2290 3.9344 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9620 3.2142 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 38 1 0 0 0 0
5 23 1 0 0 0 0
5 42 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 25 1 0 0 0 0
10 14 2 0 0 0 0
11 13 2 0 0 0 0
11 26 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
16 29 1 0 0 0 0
17 21 2 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
21 23 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1-benzofuran-2-yl]-2-methoxyphenol
4.2 InChl
InChI=1S/C19H18O5/c1-22-17-10-13(5-6-15(17)21)16-11-14-8-12(4-3-7-20)9-18(23-2)19(14)24-16/h3-6,8-11,20-21H,7H2,1-2H3/b4-3+
4.3 InChlKey
ZDQCRQVGMKIBPN-ONEGZZNKSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(=C2)C3=CC(=C(C=C3)O)OC)C=CCO
4.5 lsomeric SMILES
COC1=CC(=CC2=C1OC(=C2)C3=CC(=C(C=C3)O)OC)/C=C/CO
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 樗叶花椒 |
Ailanthus-like Pricklyash |
Zanthoxylum ailanthoides |
7. 相关靶点
8. 相关疾病
