3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
2.1071 0.7100 0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 -0.5440 -1.5592 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5660 -0.0150 2.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8216 2.1794 0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2092 -0.7483 -0.1520 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6789 -0.6518 0.2315 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6960 0.2331 0.6167 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5317 -1.6179 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1614 0.1844 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9707 -1.3163 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4269 1.0240 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3826 -0.0962 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6261 1.0021 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0048 -0.6763 0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9768 0.9577 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3554 -0.7210 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8414 0.0961 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1310 -1.7727 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7915 -0.8587 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3451 1.2599 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3558 -1.5352 -1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 -2.6485 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6950 -2.1159 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4009 0.3609 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9608 1.6758 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6467 -1.3321 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4323 0.1158 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1124 0.6372 2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3551 1.5934 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0283 -1.3943 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8928 0.0606 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 5 1 0 0 0 0
2 24 1 0 0 0 0
3 7 1 0 0 0 0
3 28 1 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 12 2 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C13H14O4/c14-11-8-4-7-10(17-11)13(16)12(15)9-5-2-1-3-6-9/h1-6,8,10,12-13,15-16H,7H2/t10-,12-,13+/m1/s1
4.3 InChlKey
RTNQVKQMVIXUPZ-RTXFEEFZSA-N
4.4 Canonical SMILES
C1C=CC(=O)OC1C(C(C2=CC=CC=C2)O)O
4.5 lsomeric SMILES
C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)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
