3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
4.0894 -1.9008 -0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5196 -2.1786 -0.2244 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8811 2.8676 -0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1877 0.3148 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0670 0.2562 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2891 0.3745 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5330 0.2174 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0069 -0.8054 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 1.6080 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1953 -0.9991 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2402 1.4156 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3719 -0.7503 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2665 1.6631 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0016 0.4840 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5652 -1.0173 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6101 1.3972 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2726 0.1808 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3828 -3.1278 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3937 -0.5546 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4670 1.1862 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7789 -0.6078 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8462 1.1251 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4639 -1.7349 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3312 2.5285 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7363 2.3706 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0659 0.5196 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0941 -1.9577 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1608 2.3301 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3392 0.1667 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1415 -2.9127 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8233 2.7184 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6134 -3.2628 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9786 -3.2180 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1072 -3.9389 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 30 1 0 0 0 0
3 13 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 12 2 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
10 15 2 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(2-hydroxyphenyl)ethyl]-5-methoxyphenol
4.2 InChl
InChI=1S/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3
4.3 InChlKey
IUMFLNFLJUUODE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)O)CCC2=CC=CC=C2O
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 |
| 南蛇藤果 |
Celastri Orbiculati Fructus |
- |
| 山药 |
Common Yam Rhizome |
Rhizoma Dioscoreae |
7. 相关靶点
8. 相关疾病
