3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 50 0 1 0 0 0 0 0999 V2000
-1.1669 1.7029 -0.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2000 -1.3468 -0.9944 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1090 -0.5541 1.6053 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9161 1.1130 1.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8863 -1.4788 1.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9304 -0.6814 0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0326 0.4990 0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5172 -0.4015 0.3283 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6640 0.5341 0.3837 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4437 0.2896 -0.6856 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5348 0.0410 -0.7789 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1013 -1.6989 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0374 1.8981 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9167 0.0007 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0128 0.1971 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6822 0.7744 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7063 -0.8048 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5122 -1.0470 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6846 1.3513 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0231 0.4726 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0555 -0.6171 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8726 -1.3316 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0516 1.5165 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6023 -0.5521 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7101 0.5123 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1224 0.3768 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1375 -0.7655 0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1983 0.5000 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1587 0.0234 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2874 0.5545 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4959 -2.2888 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5979 -2.3336 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2524 2.3488 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 2.5997 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7453 -1.2877 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2480 1.5826 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2141 -1.7005 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9154 -1.6483 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1428 2.1295 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3325 -2.1384 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5707 2.4051 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8737 1.0731 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4981 -0.0597 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8663 -1.3914 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5013 -0.5838 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 35 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 26 1 0 0 0 0
7 25 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
4.2 InChl
InChI=1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2/t13-,18-,19-,20-/m1/s1
4.3 InChlKey
CAQZFLPWHBKTTR-WNISUXOKSA-N
4.4 Canonical SMILES
C1C2C(OCC2(C(O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6
4.5 lsomeric SMILES
C1[C@@H]2[C@H](OC[C@@]2([C@H](O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6
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 |
| 冬瓜子 |
Benincasae Semen |
- |
| 甘松 |
rdostachys Root |
Radix seu Rhizoma rdostachyos |
| 广藿香 |
Pogostemon Cablin (Blanco) Benth. |
- |
| 霍香 |
Wrinkled Gianthyssop |
Agastache rugosus |
| 蔓荆子 |
Shrub Chastetree Fruit |
Fructus Viticis |
| 毛泡桐 |
Royal Paulownia |
Paulownia tomentosa |
| 泡桐果 |
Fructus Paulowniae fortunei |
- |
| 匙叶甘松 |
Spoonleaf Nardostachys |
Nardostachys jatamansi |
| 西南猫尾树 |
Stipulate Dolichandrone |
Dolichandrone stipulata |
| 云南石梓 |
Malay Bushbeech |
Gmelina arborea |
7. 相关靶点
8. 相关疾病
