3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
1.5318 -0.7862 -0.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6379 3.1959 0.4257 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1116 -1.1974 -0.7361 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9996 2.5817 -0.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9152 -2.8164 -0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2313 1.2968 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1682 0.4936 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1879 0.9484 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3718 0.4589 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0199 2.7342 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3781 2.3179 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2739 0.1306 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 0.6798 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8912 -0.8127 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6648 2.8562 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 2.0368 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7295 -0.1863 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7524 0.6210 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7009 -1.9392 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5883 -0.4966 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0699 -1.7519 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3575 -0.8123 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9772 -2.0041 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1910 -2.0909 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5835 -2.5695 1.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1178 -2.8882 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3837 2.9797 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5879 3.3379 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8155 3.9130 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4956 0.4063 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4192 -0.9387 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1710 1.5897 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2879 -2.9083 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6564 -0.3693 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3163 -0.2110 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9408 3.5293 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4479 -1.5838 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2282 -2.5950 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9469 -2.8503 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4413 -1.8991 2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6596 -2.7225 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1194 -3.5295 1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9433 -2.3791 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4267 -3.7344 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1373 -3.2868 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8242 -2.5190 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 36 1 0 0 0 0
5 21 1 0 0 0 0
5 46 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 14 2 0 0 0 0
9 18 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
17 22 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
22 23 2 0 0 0 0
22 35 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methoxy-2-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
4.2 InChl
InChI=1S/C21H20O5/c1-11(2)4-6-14-16(23)9-18-19(20(14)24-3)21-15(10-25-18)13-7-5-12(22)8-17(13)26-21/h4-5,7-9,22-23H,6,10H2,1-3H3
4.3 InChlKey
AEAIWNGAMDGGNB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(C=C1O)OCC3=C2OC4=C3C=CC(=C4)O)OC)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 |
| 冬瓜皮 |
Chinese Waxgourd Peel |
Exocarpium Benincasae |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
7. 相关靶点
8. 相关疾病
