3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-0.0961 0.7468 1.4447 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0548 -1.6116 1.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2876 2.5190 0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3238 -1.4002 0.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7036 1.1223 -0.9976 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 -0.9976 -0.1877 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7051 -0.6866 0.3844 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5934 -0.4087 0.9052 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3985 0.6499 0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8392 -0.6543 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0492 -2.4720 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9577 -0.0034 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1992 1.7154 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6828 0.3846 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4690 1.6048 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0278 -0.8948 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1495 1.2632 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8527 0.3891 -1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2440 -1.2163 2.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2878 -0.5203 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4092 1.6377 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 0.7458 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0864 -0.1591 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7458 -1.2362 -1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5260 -2.2771 -1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5780 1.7595 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1864 -0.4425 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7085 -1.1086 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0062 -1.5456 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7843 -2.8797 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9415 -2.6059 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0861 -3.0714 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9249 2.6814 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8851 -1.8828 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3305 1.9716 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6036 -0.1876 -2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0569 1.4050 -1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3955 -1.9345 2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1350 -1.2961 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1739 -0.2374 2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5499 2.6243 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4755 0.3644 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6404 -1.5789 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4087 -1.7923 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7332 -1.7066 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6496 -2.9162 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3889 -2.9119 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5144 1.9917 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1371 2.6933 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7967 1.0948 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 15 2 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 35 1 0 0 0 0
18 23 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,3aR)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
4.2 InChl
InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21-/m1/s1
4.3 InChlKey
VDYACOATPFOZIO-HBUDHLSFSA-N
4.4 Canonical SMILES
CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC(=C(C=C3)OC)OC
4.5 lsomeric SMILES
C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12OC)CC=C)C3=CC(=C(C=C3)OC)OC
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 |
| 海风藤 |
stem of Kadsura Pepper |
Caulis Piperis Kadsurae；Caulis Piperis futokadsura |
| 山药 |
Common Yam Rhizome |
Rhizoma Dioscoreae |
| 辛夷 |
Magnoliae Flos |
- |
7. 相关靶点
8. 相关疾病
