3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
1.1527 0.9024 -0.4510 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3979 1.3224 0.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8448 -1.1648 -0.3158 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5117 -1.1639 1.2234 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9276 -0.1623 -0.9882 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3473 0.0640 -0.5152 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0816 1.8747 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 -1.4664 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5511 -1.0491 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4270 -1.9963 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6477 2.3098 1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1061 3.0559 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1916 -2.0616 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1296 -1.7025 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1784 -0.7108 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6980 -0.7514 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6210 0.2401 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6729 0.1705 1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5958 1.1621 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1217 1.1273 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8470 -0.1738 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0882 -0.0189 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 -2.9053 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 3.0462 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6359 2.7285 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6353 1.4504 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 3.8234 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4219 2.7315 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1123 3.5037 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0587 -3.0096 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1363 -2.2680 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2715 -2.6468 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2141 -1.9204 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3538 -1.4910 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2164 0.2778 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0819 0.1439 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9449 1.9078 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8804 1.8454 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
4.2 InChl
InChI=1S/C16H18O4/c1-16(2)19-14-12(8-13(17)15(14)20-16)10-18-9-11-6-4-3-5-7-11/h3-8,14-15H,9-10H2,1-2H3/t14-,15+/m1/s1
4.3 InChlKey
IMMAKCSFQZGDHG-CABCVRRESA-N
4.4 Canonical SMILES
CC1(OC2C(O1)C(=O)C=C2COCC3=CC=CC=C3)C
4.5 lsomeric SMILES
CC1(O[C@H]2[C@@H](O1)C(=O)C=C2COCC3=CC=CC=C3)C
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
7. 相关靶点
8. 相关疾病
