3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
1.0379 1.2710 0.2129 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9820 -2.2461 -0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1923 0.3811 0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2491 -0.3418 -0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9084 -1.8836 1.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 2.4963 -0.8244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3949 0.0807 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5881 -0.3612 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2975 -0.9505 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3738 1.0050 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0396 0.1585 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9119 -0.8306 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3936 1.9501 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6884 1.3007 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7951 -0.9086 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9591 0.0964 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1879 -0.8339 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0813 1.3753 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7019 1.4614 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8309 0.3080 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4337 -2.9218 -1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9024 -0.6064 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1284 -1.8888 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1174 2.1379 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3174 -1.8040 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1860 3.0070 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5253 2.1688 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4946 -3.1693 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2525 -2.3100 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8667 -3.8522 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8461 0.4220 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7716 -1.5537 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0220 3.1283 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2625 -1.1617 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6718 -0.0949 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4063 -1.2958 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 31 1 0 0 0 0
5 17 1 0 0 0 0
5 32 1 0 0 0 0
6 18 1 0 0 0 0
6 33 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 23 1 0 0 0 0
13 19 2 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
19 27 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(5-hydroxy-3-methoxy-1-benzofuran-2-yl)-2-methoxybenzene-1,3-diol
4.2 InChl
InChI=1S/C16H14O6/c1-20-15-10-7-9(17)3-4-13(10)22-14(15)8-5-11(18)16(21-2)12(19)6-8/h3-7,17-19H,1-2H3
4.3 InChlKey
CAEHKJSYOQDIJH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1O)C2=C(C3=C(O2)C=CC(=C3)O)OC)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白木香 |
Chinese Eaglewood |
Aquilaria sinensis |
| 小叶荬麻藤 |
Smallleaf Jointfir |
Gnetum parvifolium [Syn. Gnetum indicum ] |
7. 相关靶点
8. 相关疾病
