3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
2.7636 0.0932 0.8699 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7579 0.0935 -0.8678 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1253 -0.9812 -1.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1289 -0.9840 1.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3832 2.3689 0.1609 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3969 2.3560 -0.1703 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6435 1.1759 0.4319 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6388 1.1737 -0.4192 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5261 -0.0240 0.1623 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5233 -0.0259 -0.1554 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9670 -0.1500 -1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9703 -0.1539 1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7008 -0.6689 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6989 -0.6691 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9568 0.1689 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0155 -1.9720 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9550 0.1694 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0117 -1.9707 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3997 1.2317 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3950 1.2257 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 -0.9525 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 -0.9543 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2202 -0.6197 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2747 0.8034 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2258 -0.6266 1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 0.7929 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6914 -0.3590 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7144 1.1056 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4156 0.4374 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1047 -2.5666 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7188 -2.5852 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4293 -1.7837 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6927 -0.3591 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7141 1.1048 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4096 0.4400 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1009 -2.5657 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7178 -2.5844 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4214 -1.7803 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1941 2.3382 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4041 2.5221 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 39 1 0 0 0 0
6 8 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
4.2 InChl
InChI=1S/C12H22O6/c1-11(2)15-5-7(17-11)9(13)10(14)8-6-16-12(3,4)18-8/h7-10,13-14H,5-6H2,1-4H3/t7-,8-,9-,10-/m1/s1
4.3 InChlKey
ODYBCPSCYHAGHA-ZYUZMQFOSA-N
4.4 Canonical SMILES
CC1(OCC(O1)C(C(C2COC(O2)(C)C)O)O)C
4.5 lsomeric SMILES
CC1(OC[C@@H](O1)[C@H]([C@@H]([C@H]2COC(O2)(C)C)O)O)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
