3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-0.0479 -0.0444 -0.3308 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4083 -1.8637 -0.8919 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9914 2.6617 0.4532 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2019 3.2839 0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5615 3.5866 0.7319 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2444 -0.2710 -0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2125 -0.9435 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4046 0.1455 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9845 1.3607 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5997 -2.2522 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6009 -0.8121 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3747 1.4965 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 1.0159 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1100 2.4939 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1806 0.4055 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3497 2.2406 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3671 -3.1593 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2124 0.6781 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1965 -3.6456 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8897 0.1837 1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8910 0.8533 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0363 -4.5495 1.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 -3.3036 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2445 -0.1353 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2458 0.5342 -1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9226 0.0399 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2682 -2.7856 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7136 -2.0810 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2627 0.5110 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2693 -3.4531 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3740 0.0403 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3768 1.2372 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3372 -1.5865 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0014 -4.7806 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 -5.4952 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5933 -4.0745 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0323 -2.5341 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8217 -2.9421 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 -4.2029 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3364 3.3445 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7602 -0.5201 1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7686 0.6728 -2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1232 2.9894 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5499 -0.5982 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 33 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 16 1 0 0 0 0
4 43 1 0 0 0 0
5 14 2 0 0 0 0
6 26 1 0 0 0 0
6 44 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
15 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 31 1 0 0 0 0
21 25 2 0 0 0 0
21 32 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C20H18O6/c1-10(2)3-8-13-14(22)9-15(23)16-17(24)18(25)19(26-20(13)16)11-4-6-12(21)7-5-11/h3-7,9,21-23,25H,8H2,1-2H3
4.3 InChlKey
NADCVNHITZNGJU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)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 |
| 槐花 |
flower bud of Japanese pagodatree |
flos Sophorae |
| 京大戟 |
Peking Euphorbia Root |
Radix Euphorbiae Pekinensis |
| 苦参 |
root of Lightyellow sophora |
Radix Sophorae flavescentis |
| 绿豆 |
mung bean |
Semen Phaseoli Radiati |
| 牵牛子 |
Pharbitis seed |
Semen Pharbitidis |
| 石菖蒲 |
Grassleaf Sweetflag Rhizome |
Rhizoma Acori Talarinowii |
| 香附 |
rhizome of Nutgrass Galingale |
Rhizoma Cyperi |
| 淫羊藿 |
Epimrdii Herba |
- |
7. 相关靶点
8. 相关疾病
