3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
-0.4791 -2.1748 -1.5442 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8922 1.0423 1.1474 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1613 -0.7139 1.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0172 -2.9280 -0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3467 2.9892 -0.9151 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -0.4204 -0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4162 0.3597 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5500 -1.1966 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6327 -0.5171 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0566 0.4799 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5995 -1.7096 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8297 -0.1291 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1640 0.2917 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9667 -0.9325 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0588 1.5082 -1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7357 -2.5189 -0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2720 1.1311 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9183 -2.1284 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2385 -0.5130 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1667 2.3476 -1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2734 2.1592 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4590 0.9306 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1178 0.3240 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4788 -0.0093 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 2.2081 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9650 1.3087 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9041 -1.1888 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8153 2.1059 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1298 1.6858 1.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9285 -2.0788 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3578 -1.7127 2.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0062 -1.1713 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5703 1.2307 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3001 0.7264 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2566 -0.5400 -2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4453 -1.7390 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2114 1.6722 -2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7011 -3.4515 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8034 -1.3847 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9849 0.0247 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1621 3.1458 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9589 1.8868 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1207 0.6495 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0687 0.0840 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0666 -0.9736 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9220 0.3241 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8284 -2.4092 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0108 2.7582 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6864 1.9766 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3868 2.8437 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1565 2.5503 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6480 1.8067 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5807 3.1720 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8772 1.9614 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7505 0.9409 2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1932 1.8085 2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6266 2.6376 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2805 -1.6645 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7976 -2.2001 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5013 -3.0660 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8709 -0.9737 2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6526 -2.5283 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1777 -2.1200 2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 25 1 0 0 0 0
3 13 1 0 0 0 0
3 45 1 0 0 0 0
4 18 1 0 0 0 0
4 47 1 0 0 0 0
5 21 1 0 0 0 0
5 51 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 26 2 0 0 0 0
23 44 1 0 0 0 0
24 27 2 0 0 0 0
24 46 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
4.2 InChl
InChI=1S/C26H32O5/c1-15(2)6-8-19-22(27)11-10-18(25(19)29)17-12-21-24(31-14-17)13-23(28)20(26(21)30-5)9-7-16(3)4/h6-7,10-11,13,17,27-29H,8-9,12,14H2,1-5H3/t17-/m0/s1
4.3 InChlKey
GBRZTUJCDFSIHM-KRWDZBQOSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C=C(C(=C3OC)CC=C(C)C)O)OC2)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C=C(C(=C3OC)CC=C(C)C)O)OC2)O)C
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 |
| 冬瓜皮 |
Chinese Waxgourd Peel |
Exocarpium Benincasae |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
| 光果甘草 |
Licorice |
Glycyrrhiza glabra |
7. 相关靶点
8. 相关疾病
