3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
0.0992 2.7618 0.4622 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3195 1.9347 -1.3637 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0162 0.5544 -1.3432 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4150 0.7624 0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9040 -0.6951 0.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8474 -0.7957 -1.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6908 0.4756 0.4781 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8118 0.5748 0.2483 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1451 1.8691 0.0467 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0892 1.9956 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3606 -0.6767 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6391 -0.4678 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8482 -0.7033 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0299 -0.5821 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6859 -0.0039 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0428 0.2163 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3522 -1.4320 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2688 -1.4901 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0403 -0.0582 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2991 0.0760 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7280 -1.4704 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5503 -1.6125 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5473 -0.7717 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5461 -0.8138 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1942 0.1471 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3918 0.2054 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8661 0.3794 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0115 0.5134 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0791 2.1772 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 2.4535 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2877 2.0523 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1592 -0.6477 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9364 -1.6319 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6902 -0.2528 2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1633 -1.4538 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6101 1.4361 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3173 0.5399 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8638 0.9205 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6832 -1.9715 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4646 -2.1053 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1314 -2.0310 2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7490 -2.3119 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7164 1.0438 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8552 -0.3992 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8126 1.0165 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1970 -0.2476 0.4316 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 9 1 0 0 0 0
2 36 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 25 1 0 0 0 0
6 24 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
4.2 InChl
InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20-/m0/s1
4.3 InChlKey
DIYWRNLYKJKHAM-MDOVXXIYSA-N
4.4 Canonical SMILES
C1C(C(C(O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
4.5 lsomeric SMILES
C1[C@@H]([C@H]([C@H](O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
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 |
荜澄茄 |
Litseae Fructus |
- |
荜澄茄 |
- |
- |
萹蓄 |
all-grass of common knotgrass |
Herba Polygoni Avicularis |
柴胡 |
root of Chinese Thorowax |
Radix Bupleuri |
女贞子 |
fruit of Glossy privet |
Fructus Ligustri lucidi |
三角马兜铃 |
Triangular Dutchmanspipe |
Aristolochia triangularis |
生姜 |
Fresh Ginger |
Rhizoma Zingiberis Recens |
羽叶丁香 |
Pinnateleaf Lilac |
Syringa pinnafolia |
7. 相关靶点
8. 相关疾病