3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
0.0399 0.9986 0.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4710 -1.4474 0.2216 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2076 -3.7823 -0.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1819 -1.3593 0.1773 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2764 3.3604 -0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4154 0.1175 -2.4633 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2175 -0.1347 2.2514 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1871 0.0694 -0.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2066 -2.4297 0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 -0.2483 0.5972 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0765 -1.4181 -0.1285 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0976 -0.1631 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0596 -0.2165 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3269 0.9678 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4930 -2.7782 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4531 -0.1516 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9832 2.1962 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9861 -0.1873 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 -0.0598 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1237 1.0659 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3793 2.2459 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9553 0.0192 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3598 -0.1081 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8444 -0.0049 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5768 1.0692 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2546 -0.0793 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5723 -1.3821 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8961 3.8237 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6924 -1.1025 -3.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5678 1.1194 2.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4174 -0.3225 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0305 -1.3074 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5552 -2.8635 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3525 -2.9653 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6164 -0.2693 2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8980 -0.0314 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8793 3.2088 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0994 2.0166 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1655 -4.6387 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3389 -0.0834 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3349 4.7543 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7819 4.0256 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2547 3.0906 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6491 -0.0062 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4663 -1.6720 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0562 -0.8582 -4.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7825 -1.7037 -3.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2871 0.9353 3.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6829 1.6017 3.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0319 1.7769 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 15 1 0 0 0 0
3 39 1 0 0 0 0
4 16 1 0 0 0 0
4 27 1 0 0 0 0
5 17 1 0 0 0 0
5 28 1 0 0 0 0
6 22 1 0 0 0 0
6 29 1 0 0 0 0
7 23 1 0 0 0 0
7 30 1 0 0 0 0
8 24 1 0 0 0 0
8 44 1 0 0 0 0
9 27 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 23 1 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 25 1 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
25 26 2 0 0 0 0
25 38 1 0 0 0 0
26 27 1 0 0 0 0
26 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
4.2 InChl
InChI=1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-21-19-10(4-5-16(23)29-19)6-14(27-3)20(21)30-18/h4-8,15,18,22,24H,9H2,1-3H3/t15-,18-/m1/s1
4.3 InChlKey
GZXPCBAETDEQAX-CRAIPNDOSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO
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 |
| 阿富汗杜鹃花 |
HCollett’s Rhododendron |
Rhododendron collettianum |
| 蚕沙 |
Bombyx Mori L. |
- |
| 车桑子叶 |
Clammy Hopseedbush Leaf |
Dodonaea viscosa |
| 沉香 |
Oily wood of Agalloch Eaglewood |
Lignum Aquilariae Resitum |
| 毛果槭 |
Nikoo Maple |
Acer nikoense |
| 木槿花 |
Shrubalthea Flower |
Hibiscus syriacus |
| 日本七叶树 |
Japanese Buckeye |
Aesculus turbinata |
| 台湾芙蓉 |
Taiwan Hibiscus |
Hibiscus taiwanensis |
7. 相关靶点
8. 相关疾病
