3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
1.8500 -0.7911 1.2059 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3983 -1.2871 -1.5948 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8212 -1.3162 -0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2658 2.0397 -0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5499 -2.5672 0.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0505 0.2039 0.2006 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5211 0.1752 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0899 -0.0420 -0.9734 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4434 0.8501 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3397 -0.0471 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8895 0.8461 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1250 1.0375 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4851 0.9046 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1119 -1.4781 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9715 -0.2775 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5727 1.7493 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8141 1.1772 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8492 -0.8610 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6255 0.6998 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2463 0.7372 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1235 1.8857 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3839 0.3350 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2520 -0.1767 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5309 1.3323 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9957 1.3858 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7620 2.0116 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3754 -0.5386 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7894 -1.4034 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9745 -0.4865 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1280 2.6945 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1173 1.0754 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5918 1.4251 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 27 1 0 0 0 0
2 8 1 0 0 0 0
2 28 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 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
9 22 1 0 0 0 0
10 12 2 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
14 15 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
4. 国际命名与标识
4.1 IUPAC Name
6-[(1R,2S)-1,2-dihydroxypentyl]-4-methoxypyran-2-one
4.2 InChl
InChI=1S/C11H16O5/c1-3-4-8(12)11(14)9-5-7(15-2)6-10(13)16-9/h5-6,8,11-12,14H,3-4H2,1-2H3/t8-,11+/m0/s1
4.3 InChlKey
IQQUGRMXXJTLNW-GZMMTYOYSA-N
4.4 Canonical SMILES
CCC[C@@H]([C@H](C1=CC(=CC(=O)O1)OC)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
