3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
0.4248 0.8594 0.5159 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1501 -1.5034 0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1021 -3.7482 -0.8803 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8448 -1.3025 -0.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8058 3.2764 0.5812 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9783 0.2416 -1.8687 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5651 -0.2206 0.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8926 -2.2831 -0.4785 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9212 -0.4632 0.7870 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2688 -1.4730 -0.1708 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4286 -0.3979 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6976 -0.2535 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 0.8920 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7680 -2.9001 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0819 -0.1303 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5454 2.1470 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7100 1.1122 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0212 -0.1056 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2244 -0.6298 1.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9316 2.2574 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4108 -0.0450 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6140 -0.5695 1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1550 1.1776 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2072 -0.2770 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8657 0.0617 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2284 -1.2659 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3082 3.9266 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2158 1.6168 -2.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -0.7029 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4076 -1.1898 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8441 -2.9866 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5348 -3.2513 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4106 0.0842 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7769 -0.8590 2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3980 3.2394 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2288 -0.7513 2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6446 2.1444 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4288 -4.6510 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9442 0.1039 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2645 4.8035 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1350 4.2578 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3537 3.2592 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8058 -0.0469 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2698 2.1657 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8741 2.0668 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7040 1.6790 -3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 14 1 0 0 0 0
3 38 1 0 0 0 0
4 15 1 0 0 0 0
4 26 1 0 0 0 0
5 16 1 0 0 0 0
5 27 1 0 0 0 0
6 21 1 0 0 0 0
6 28 1 0 0 0 0
7 24 1 0 0 0 0
7 43 1 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 24 2 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
25 26 1 0 0 0 0
25 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
4.2 InChl
InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1
4.3 InChlKey
OCBGWPJNUZMLCA-NVXWUHKLSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)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 |
| 白花菜子 |
Semen Cleomis |
- |
| 苍耳子 |
fruit of Siberian Cockleblur |
Fructus Xanthii sibirici |
| 防风 |
root of Divaricate Saposhnikovia |
Radix Saposhnikoviae divaricatae |
7. 相关靶点
8. 相关疾病
