3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 1 0 0 0 0 0999 V2000
4.7102 0.2721 0.3349 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4720 -0.4934 -1.8115 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1041 2.0647 -2.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2980 -2.1771 1.8757 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4236 2.6400 -0.0772 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3068 -2.7544 -0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4509 0.5034 0.9185 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5386 -0.3415 -0.3478 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8569 0.4061 1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0906 1.9555 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2078 -1.8082 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9912 -0.2022 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6027 2.1471 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7252 -2.0693 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0153 1.9878 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 2.4810 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0372 -1.9720 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1511 -2.4037 -1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3495 2.1735 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3896 -2.2201 0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5333 2.6633 1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1030 2.5021 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2211 -2.6498 -1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9657 -2.5498 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4172 2.3609 -1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5106 -2.5160 1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7415 0.1216 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9455 0.0634 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1603 1.2825 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9888 -0.4832 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6033 2.3087 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4395 2.6199 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6014 -2.1591 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7077 -2.4390 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 1.7487 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3216 2.5990 2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4000 -1.7263 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7614 -2.4725 -2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1306 2.9214 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 -2.9090 -2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0711 1.5022 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8159 3.2324 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2251 -1.6930 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9373 -3.4193 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 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 22 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 10 1 0 0 0 0
7 27 1 0 0 0 0
8 11 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
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 21 2 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 23 2 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
20 24 2 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
4.2 InChl
InChI=1S/C20H18O6/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/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m1/s1
4.3 InChlKey
DDWGQGZPYDSYEL-CABCVRRESA-N
4.4 Canonical SMILES
C1C(C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
4.5 lsomeric SMILES
C1[C@H]([C@@H](C(=O)O1)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 |
| 柏树叶 |
Chinese Weeping Cypress Leaf |
Cupressus funebris |
| 荜澄茄 |
Litseae Fructus |
- |
| 荜澄茄 |
- |
- |
| 蓖麻子 |
Castor Seed |
Semen Ricini |
| 侧柏叶 |
leafy twigs of Oriental Arborvitae |
Cacumen et Folium Biotae |
| 峨参 |
Woodland Beakchervil |
Anthriscus sylvestris |
| 桧叶 |
Folium Sabinae chinensis |
- |
| 华山参 |
Physochlaie Radix |
- |
| 鸡毛松 |
Imbricate Podocarpus |
Podocarpus imbricatus |
| 卷柏 |
aal-grass of Tamariskoid spikemoss |
Herba Selaginellae |
7. 相关靶点
8. 相关疾病
