3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
0.4206 -0.5136 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8660 3.3232 -0.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0770 -2.6466 -0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8207 -2.3039 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3380 -0.4854 -2.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8413 -0.7503 0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3427 0.5777 0.5164 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0454 1.8754 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 0.2226 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3245 1.0102 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4261 2.1803 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 -0.2730 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4103 0.0290 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6070 -1.3898 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5659 0.0901 1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7111 1.1805 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9921 -1.2221 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5425 0.0600 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7642 -0.2976 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9195 -0.2364 1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5187 -0.4304 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0643 0.6893 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6128 2.7055 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2765 1.8105 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8249 0.1190 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1134 0.2381 2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1593 2.1698 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6203 0.2009 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5019 -0.3385 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 -2.5700 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7434 -1.9966 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6661 -0.3521 -2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0872 -0.8474 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 14 1 0 0 0 0
3 30 1 0 0 0 0
4 17 1 0 0 0 0
4 31 1 0 0 0 0
5 19 1 0 0 0 0
5 32 1 0 0 0 0
6 21 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
12 14 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
14 17 2 0 0 0 0
15 20 2 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-5,13,16-17,19-20H,6H2
4.3 InChlKey
ZPVNWCMRCGXRJD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O
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 |
| 橄榄 |
Cabbage |
Brassica oleracea var. capitata |
| 狼把草 |
Herba bidentis tripartitae |
- |
7. 相关靶点
8. 相关疾病
