3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
0.2043 -0.9071 -0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7846 2.6368 0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9067 2.8270 -0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 0.0741 2.4134 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2698 1.7526 -0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4554 -2.9879 0.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0167 -0.8652 -0.6056 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5329 0.2477 0.2864 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0858 1.5030 -0.4649 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0038 -0.0483 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3912 1.7178 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2032 0.4906 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5634 -0.7509 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8876 -0.1203 1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5970 0.5681 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4663 -0.2502 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3238 -1.9206 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3504 -0.6044 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 -1.8463 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2367 -0.3946 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8153 -0.5248 -1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7006 -0.5970 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3440 0.3805 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2284 1.4245 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7921 -0.2108 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8268 -2.8877 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5285 3.3961 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4353 -0.5520 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9277 -0.4512 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1703 -0.6843 -2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2025 -0.0139 3.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6508 2.4971 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8557 -3.7535 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4827 -0.8778 0.2481 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 9 1 0 0 0 0
2 27 1 0 0 0 0
3 11 2 0 0 0 0
4 14 1 0 0 0 0
4 31 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 19 1 0 0 0 0
6 33 1 0 0 0 0
7 22 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 17 2 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
16 21 2 0 0 0 0
16 25 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
18 19 2 0 0 0 0
18 28 1 0 0 0 0
20 22 2 0 0 0 0
20 29 1 0 0 0 0
21 22 1 0 0 0 0
21 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,14-19,21H/t14-,15+/m0/s1
4.3 InChlKey
QIWOFDHUQPJCJF-LSDHHAIUSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O
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 |
| 蔓荆子 |
Shrub Chastetree Fruit |
Fructus Viticis |
| 木通 |
Akebia, Clematis stem |
Caulis Aristolochiae seu Clematis |
| 桑枝 |
Mulberry Twig |
Ramulus Mori |
7. 相关靶点
8. 相关疾病
