3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-0.5766 2.5350 0.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5374 -1.5529 -0.7582 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1606 2.3432 0.1419 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8412 2.6605 0.9464 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6159 0.5100 -2.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9790 -1.9939 0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8532 0.3834 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4499 0.4622 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6062 -0.2456 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5664 1.7907 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0909 -0.3752 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9504 1.7196 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8706 -0.1443 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8019 2.4318 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9659 0.5608 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2820 -0.1033 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7150 -1.0720 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8560 1.9872 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9602 -2.3874 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 -0.1040 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7553 -0.7393 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3766 -1.8043 -2.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2952 -0.7392 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5914 -3.3627 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5882 -3.0174 1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9971 -1.3744 1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7670 -1.3743 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6069 3.0058 -1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8854 -1.0491 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8518 0.2955 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9518 -1.1882 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8679 3.4713 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0120 -0.4131 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1685 -0.7482 2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8909 -0.7357 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9090 -1.0729 -2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 -1.7911 -2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 -2.7999 -2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6195 -2.9393 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3029 -4.1966 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5958 -3.7775 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8078 -2.2731 2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9138 -3.7619 2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5289 -3.5089 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3595 -1.8673 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1105 3.9775 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4103 2.4149 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6846 3.1697 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7546 0.9328 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3733 -1.8957 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 12 1 0 0 0 0
3 28 1 0 0 0 0
4 18 2 0 0 0 0
5 20 1 0 0 0 0
5 49 1 0 0 0 0
6 27 1 0 0 0 0
6 50 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
10 14 2 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
20 23 1 0 0 0 0
21 26 2 0 0 0 0
21 34 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 27 2 0 0 0 0
23 35 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one
4.2 InChl
InChI=1S/C22H22O6/c1-12(2)5-7-15-19(26-3)11-20-17(21(15)27-4)10-16(22(25)28-20)14-8-6-13(23)9-18(14)24/h5-6,8-11,23-24H,7H2,1-4H3
4.3 InChlKey
FWWGXZYUURXJLK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C2C(=C1OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)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
