3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
-1.0944 0.2833 -0.2819 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2596 -0.2959 0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4113 -0.6211 1.9209 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1116 -2.2610 -1.2737 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 0.8657 0.2359 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5061 0.2697 -1.9328 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1161 -1.0840 0.1374 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1964 -1.4610 0.7905 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4726 0.6903 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4059 -1.4060 -0.1664 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3017 -1.1350 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5768 2.0206 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9814 0.8069 -1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6883 -1.9204 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6348 -0.0105 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2333 2.2110 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6198 3.0473 1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3299 -1.7007 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0893 -2.4887 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7048 -2.1433 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0997 -0.7052 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2023 1.9230 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9753 2.7934 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6161 2.3589 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0351 1.1036 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3897 1.5274 -2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9050 -0.1575 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5587 -2.9504 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 -1.3014 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5107 -1.9396 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1236 -1.0131 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 -1.8429 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0447 2.2228 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3224 2.6159 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8248 3.0297 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5186 2.6433 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8092 4.0846 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 8 1 0 0 0 0
3 31 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate
4.2 InChl
InChI=1S/C11H20O6/c1-5-15-9(13)11(4,14)8(12)7-6-16-10(2,3)17-7/h7-8,12,14H,5-6H2,1-4H3/t7-,8+,11-/m1/s1
4.3 InChlKey
BHCHXRCKXIVVCN-VHSKPIJISA-N
4.4 Canonical SMILES
CCOC(=O)C(C)(C(C1COC(O1)(C)C)O)O
4.5 lsomeric SMILES
CCOC(=O)[C@@](C)([C@H]([C@H]1COC(O1)(C)C)O)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
7. 相关靶点
8. 相关疾病
