3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
0.4334 -0.8277 0.2843 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4297 2.7490 0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2247 2.8033 -0.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5524 1.6497 -0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3405 -0.7665 -1.7222 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6200 -3.0461 0.2543 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7981 -0.5675 0.6361 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2126 0.4013 0.6525 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1723 1.5360 -0.2982 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7075 0.1431 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6741 1.7163 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4603 0.4786 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7930 -0.7238 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3502 -0.1956 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4390 0.2426 1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8533 0.5041 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5207 -1.9109 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7243 -0.4348 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5761 -0.6832 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 -1.8890 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8131 0.0035 1.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4558 -0.3353 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5207 -0.8469 -2.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0923 0.6527 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1052 1.3336 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7342 -0.2751 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9527 0.5054 2.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0003 -2.8494 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2230 3.4243 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6600 -0.6716 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3709 0.0843 2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9535 2.4092 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0020 -3.7817 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1353 -0.4530 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1749 -1.1163 -3.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7733 -1.6431 -2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0734 0.1218 -3.1341 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 29 1 0 0 0 0
3 11 2 0 0 0 0
4 16 1 0 0 0 0
4 32 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 20 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 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
15 21 2 0 0 0 0
15 27 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 28 1 0 0 0 0
18 22 2 0 0 0 0
19 20 2 0 0 0 0
19 30 1 0 0 0 0
21 22 1 0 0 0 0
21 31 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3/t15-,16+/m0/s1
4.3 InChlKey
JWYULKXTGMJKKM-JKSUJKDBSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)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 |
| 白鲜皮 |
Dictamni Cortex |
- |
7. 相关靶点
8. 相关疾病
