3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-2.0720 1.2019 0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2063 -1.1798 0.1679 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8181 -2.6475 -0.5839 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3749 2.0896 -2.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7598 1.9251 -0.9851 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5570 -1.6941 1.9815 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2589 -0.1637 -0.1960 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1125 -0.7987 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2165 1.9998 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2631 -0.0844 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6484 0.5016 -1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5181 -0.6895 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5610 1.3198 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0192 1.1103 -1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2134 -2.1186 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9448 0.4118 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7091 0.0595 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4914 -0.7086 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9860 2.4335 2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1976 3.2320 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6138 -2.0151 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4634 -2.7266 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2689 0.8382 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3749 -1.4246 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6979 -1.0017 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1423 0.1298 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2602 0.5702 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0645 1.2931 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 -0.2198 -2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4464 1.8893 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3368 -2.6919 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6908 -0.3935 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7712 3.1088 2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9515 1.5629 2.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0200 2.9409 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9921 3.9429 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3166 2.9411 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2351 3.7529 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5270 -3.7548 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0320 -2.3056 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1735 0.4603 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6770 -3.5550 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0530 2.3757 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4286 -1.2633 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
3 21 1 0 0 0 0
3 42 1 0 0 0 0
4 14 2 0 0 0 0
5 23 1 0 0 0 0
5 43 1 0 0 0 0
6 25 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 21 2 0 0 0 0
13 17 2 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
15 22 2 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 23 2 0 0 0 0
17 32 1 0 0 0 0
18 24 2 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
22 39 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 26 2 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,7-dihydroxy-2-(5-hydroxy-2,2-dimethylchromen-8-yl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H18O6/c1-20(2)6-5-11-13(22)4-3-12(19(11)26-20)16-9-15(24)18-14(23)7-10(21)8-17(18)25-16/h3-8,16,21-23H,9H2,1-2H3/t16-/m0/s1
4.3 InChlKey
QPAKXSCQEJXHSW-INIZCTEOSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(C=CC(=C2O1)C3CC(=O)C4=C(C=C(C=C4O3)O)O)O)C
4.5 lsomeric SMILES
CC1(C=CC2=C(C=CC(=C2O1)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)O)C
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 |
| 桑白皮 |
Cortex Mori |
- |
| 月季花 |
Chinese rose flower |
Flos Rosae chinensis |
7. 相关靶点
8. 相关疾病
