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
-1.1070 -1.2400 0.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6830 -0.7011 -1.7388 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3835 2.1651 -0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1457 2.9773 -1.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6092 1.1758 1.7213 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1627 -1.2024 -0.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7543 0.4466 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4418 0.8521 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4311 0.0122 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8082 -0.4542 0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 0.3960 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0962 1.7235 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7918 2.1316 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1151 2.5660 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9272 0.6313 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3051 0.1586 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4617 -1.3143 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6123 -0.4867 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4078 -0.2376 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5230 -2.6586 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2932 0.3487 1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9086 -0.9459 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5893 -0.1108 1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8966 -0.7569 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1939 -3.4550 -1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8801 -3.4929 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 -1.3676 1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7749 2.8391 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3969 -1.0311 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6040 0.1272 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3815 3.5611 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9532 -0.7633 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7935 -0.4586 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0743 0.8486 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1502 -1.4494 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3525 0.0410 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0296 2.5788 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6168 -2.8056 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4741 -4.1241 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0096 -4.0557 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8591 -3.0115 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4432 -4.4225 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8598 -3.7630 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2342 -2.2469 2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0098 -0.4907 2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3468 -1.5253 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4187 3.8735 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3868 2.3439 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8673 2.8467 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7150 -0.9878 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 27 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 28 1 0 0 0 0
4 13 1 0 0 0 0
4 37 1 0 0 0 0
5 15 2 0 0 0 0
6 24 1 0 0 0 0
6 50 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
10 17 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 19 2 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
19 33 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
4.2 InChl
InChI=1S/C22H22O6/c1-12(2)5-7-15-18(26-3)10-17(24)20(22(15)27-4)16-11-28-19-9-13(23)6-8-14(19)21(16)25/h5-6,8-11,23-24H,7H2,1-4H3
4.3 InChlKey
GGWMNTNDTRKETA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C(C(=C1OC)C2=COC3=C(C2=O)C=CC(=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
