3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
0.1403 0.5672 -1.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2918 -1.5596 -1.5961 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 -2.5095 0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3928 2.0560 1.9418 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2074 1.5462 1.2657 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8431 -0.0300 0.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7648 -0.9699 -0.3997 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4765 0.5115 -0.6889 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3600 -1.5167 -0.1097 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4925 -0.7206 -1.1067 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5161 1.4016 0.5606 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7730 -1.2007 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1851 -3.0245 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7942 1.1613 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9400 -0.5650 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3638 2.8769 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2763 -0.2340 1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5296 -0.9696 -1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3226 0.4905 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8979 -1.4843 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4716 3.3214 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6563 0.5912 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2423 -1.3593 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9594 -2.9968 2.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5903 -0.3087 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2826 3.7786 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5932 1.1467 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1236 0.9160 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0756 -1.2447 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4448 -1.1726 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6845 1.1497 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8426 -3.3209 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4009 -3.3536 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8373 -3.5811 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3821 3.4996 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3858 3.0450 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0498 -0.4221 2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2330 -1.7792 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0036 -0.3053 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3889 -0.4124 -2.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6102 1.2123 0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5989 -2.3039 -1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4891 3.3035 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9811 -2.0663 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0410 -4.0880 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9518 -2.7501 2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7107 -2.6338 2.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1257 4.1006 -2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2926 3.8372 -2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1939 1.9730 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9077 0.9467 2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 24 1 0 0 0 0
4 14 2 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
12 17 2 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 26 2 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,3aR,7S,7aS)-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one
4.2 InChl
InChI=1S/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3/t12-,14-,19+,20+,21+/m1/s1
4.3 InChlKey
COELSLLVNMRXHB-KYIFXELVSA-N
4.4 Canonical SMILES
CC1C(OC2C1(C(=CC(=O)C2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4
4.5 lsomeric SMILES
C[C@@H]1[C@H](O[C@@H]2[C@]1(C(=CC(=O)[C@H]2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4
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 |
| 玉兰 |
Biond Magnolia |
Magnolia biondii [Syn. Magnolia fargesii] |
7. 相关靶点
8. 相关疾病
