3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
-0.2984 -0.3730 0.6364 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9969 0.0910 1.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1882 0.7926 0.4923 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4088 2.1955 0.6943 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6934 -1.4145 0.5841 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5327 -0.8848 0.1081 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0113 -2.6683 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1641 -2.1081 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8140 -0.9579 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2329 0.1931 -0.6962 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4921 0.3249 0.1557 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2522 0.9174 -1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6386 0.7283 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9122 1.1803 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3658 1.9836 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0757 -1.5800 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1449 -1.1908 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4042 -3.2319 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6312 -3.3417 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8192 -1.8538 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9961 -2.8113 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5565 -1.7629 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4257 -0.7784 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0165 -0.2538 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7678 1.1438 0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 1.4451 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 1.6786 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7770 0.2405 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3738 -0.0838 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2500 0.8925 -1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6584 -0.6197 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6748 2.8291 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1514 2.2498 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8363 1.8340 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6479 1.4209 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 11 1 0 0 0 0
2 31 1 0 0 0 0
3 14 1 0 0 0 0
3 35 1 0 0 0 0
4 14 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 13 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 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid
4.2 InChl
InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14)/t7-,8-,9-,10+/m0/s1
4.3 InChlKey
HTCUURQJNZBKIA-AATLWQCWSA-N
4.4 Canonical SMILES
CC[C@@H](C[C@@H]1CC[C@@H](O1)[C@H](C)C(=O)O)O
4.5 lsomeric SMILES
-
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
