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
3.2489 1.0892 0.7322 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1825 -0.5221 -0.6958 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9761 -0.8566 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4024 0.4655 -0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3212 -2.6494 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3284 0.8493 -0.3366 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7913 -0.4555 -0.9128 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9464 0.5484 0.1990 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4635 0.4412 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 -1.4677 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1553 0.7849 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4286 1.4810 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0605 -0.2707 1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4815 0.6651 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7682 0.3108 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2481 -0.9924 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4687 1.2886 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4440 -1.3220 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6646 0.9589 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1522 -0.3465 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3766 1.6965 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5351 -0.5879 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 1.0876 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0096 0.1470 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1559 1.8349 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9955 1.9801 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6481 2.2577 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3659 1.0179 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2780 0.4330 2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3561 -1.0109 1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9768 -0.8073 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3446 0.0404 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5053 1.7110 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 -1.7608 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0969 2.3079 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8234 -2.3385 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2158 1.7184 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0832 -0.6032 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 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,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
4.2 InChl
InChI=1S/C15H18O5/c1-15(2)19-12-11(18-14(16)13(12)20-15)9-17-8-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12-,13-/m1/s1
4.3 InChlKey
HTBWOOVHGLNZBX-JHJVBQTASA-N
4.4 Canonical SMILES
CC1(OC2C(OC(=O)C2O1)COCC3=CC=CC=C3)C
4.5 lsomeric SMILES
CC1(O[C@@H]2[C@H](OC(=O)[C@@H]2O1)COCC3=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
