3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
-4.5398 -0.5976 1.2589 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0071 0.6034 1.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5306 1.6683 0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4947 -2.2437 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 -2.9058 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6451 -0.7748 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0759 -2.2928 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9446 -0.1177 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8720 -0.7067 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7149 -1.2686 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6009 -2.7439 0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 0.3988 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4039 -1.1465 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7650 -2.1708 1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0565 0.5371 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0165 -0.1832 -1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0448 1.7596 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2657 1.1394 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2258 0.4192 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7434 2.7819 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3505 1.0805 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1750 4.1232 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2194 2.6406 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3242 -2.8268 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5896 -2.3151 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1181 -2.9124 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2031 -3.9656 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5521 -0.7261 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8062 -0.1688 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3073 -0.9168 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1111 -3.5395 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3390 0.2657 -2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6350 0.2822 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1626 -2.5314 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9319 -0.6977 -2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9830 1.9246 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3567 1.6532 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0675 0.3694 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7504 -1.0347 2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1060 4.1836 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6820 4.9179 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2982 4.3111 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6037 1.6212 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4550 3.0322 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7842 3.2272 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3520 -0.0834 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4385 2.0787 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 39 1 0 0 0 0
2 15 1 0 0 0 0
2 46 1 0 0 0 0
3 21 1 0 0 0 0
3 47 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 30 1 0 0 0 0
11 14 2 0 0 0 0
11 31 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propyl]benzene-1,3-diol
4.2 InChl
InChI=1S/C20H24O3/c1-14(2)6-8-17-12-15(7-11-19(17)22)4-3-5-16-9-10-18(21)13-20(16)23/h6-7,9-13,21-23H,3-5,8H2,1-2H3
4.3 InChlKey
CMOZGCJOTGLPKO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1)CCCC2=C(C=C(C=C2)O)O)O)C
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 |
| 构树果 |
Common Papermulberry Fruit |
Broussonetia papyrifera |
7. 相关靶点
8. 相关疾病
