3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-2.1458 -4.0492 0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4156 -2.9570 -1.3549 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4668 0.0270 0.9552 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2574 3.7188 -0.9595 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9268 1.8067 -1.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4065 4.3788 1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5405 -2.3932 0.6320 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7081 -1.7550 -0.1126 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1523 -3.6724 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6220 -2.6981 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5456 -0.8376 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5246 -2.9555 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5070 -1.4963 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9768 0.5567 0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5869 -1.2891 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2272 -0.6158 -1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3840 1.5007 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0541 0.8736 1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4054 -0.1763 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8568 2.7908 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0456 0.4970 -1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5269 2.1636 1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1347 0.7167 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9282 3.1224 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7104 -0.5563 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2096 3.2990 -1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1661 -1.7944 1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4006 -1.2437 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4322 -4.4875 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6538 -3.5155 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2685 -3.0768 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2428 -3.5055 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6509 -1.2402 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5751 -0.7788 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7986 -1.9811 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3968 -0.7815 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1053 1.1823 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7420 0.1427 2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8317 1.1869 -2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1945 2.4161 2.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6065 1.8264 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7940 4.9087 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4642 -0.2735 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0269 -0.1873 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6300 -1.6478 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1616 3.0148 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8060 2.5112 -2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4136 4.1618 -2.5777 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 23 1 0 0 0 0
5 41 1 0 0 0 0
6 24 1 0 0 0 0
6 42 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 22 2 0 0 0 0
18 38 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 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
4.2 InChl
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m1/s1
4.3 InChlKey
MATGKVZWFZHCLI-CABCVRRESA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C[C@@H]2COC(=O)[C@H]2CC3=CC(=C(C=C3)O)OC)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 |
| 石上柏 |
Selaginella Doederleinii Hieron |
- |
7. 相关靶点
8. 相关疾病
