3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
-1.7159 -3.7242 -0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5665 -2.6436 1.3467 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7744 2.3045 1.6084 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0989 1.1865 -0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1979 -1.1117 -1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5350 2.3492 -2.3806 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4445 1.3995 1.3034 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9407 2.7438 -1.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2878 -2.2198 0.5840 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1290 -2.3764 -0.8647 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0837 -0.7795 1.0732 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6312 -2.2111 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3339 -0.3097 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4558 -3.7255 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1195 -0.9686 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6608 -2.8408 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1082 0.1563 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8572 0.8120 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4112 -0.4997 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1252 1.2420 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8799 0.6050 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3131 0.3464 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8452 0.8261 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7985 1.6966 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2665 1.2167 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0244 2.2641 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0092 1.8919 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9234 1.6987 -3.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6283 0.6716 2.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3221 -2.8851 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3800 -1.6424 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1635 -0.7799 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8825 -2.1568 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1522 -3.0792 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6351 -3.8443 -2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1443 -4.5671 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2794 1.3299 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4499 -0.1843 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0758 0.6973 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0445 -0.6346 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8406 2.1496 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1553 3.2138 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7116 2.7512 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3975 0.7446 -3.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6517 2.3444 -4.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0055 1.5356 -3.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9029 0.9706 3.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6309 -0.4100 2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6197 0.9328 2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 19 1 0 0 0 0
5 40 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 25 1 0 0 0 0
7 29 1 0 0 0 0
8 27 1 0 0 0 0
8 43 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 27 1 0 0 0 0
25 27 2 0 0 0 0
26 41 1 0 0 0 0
26 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
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5aR,8aR,9R)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
4.2 InChl
InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1
4.3 InChlKey
JGGWNGRBXJWAOC-HKJPBSJPSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=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 |
| 白亚麻 |
White Flax |
Linum album |
| 北美鬼臼 |
- |
- |
| 盾叶鬼臼 |
Common Mayapple |
Podophyllum peltatum |
| 马蹄纹天竺葵 |
Zonal Geranium |
Pelargonium zonale |
| 穆库尔没药 |
Muhul Myrrhtree |
Commiphora mukul |
7. 相关靶点
8. 相关疾病
