3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
-0.6159 1.0025 1.7864 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5098 1.3147 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0044 -1.9824 0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2659 2.5282 -0.8959 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4288 0.0797 0.7161 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2758 0.4975 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7245 0.0913 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0226 0.0759 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8239 -0.9896 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1487 -1.1510 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 0.9583 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2075 -0.8675 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4859 -1.5264 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9744 0.5829 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6998 0.2858 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8226 1.4653 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3987 -0.6594 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3333 -1.7059 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7304 -0.9108 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2289 1.5848 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8858 0.0450 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4595 -1.9411 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4467 -1.8361 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3197 1.9294 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5302 0.9074 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8163 -2.4939 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6852 1.2580 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7198 0.4845 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4398 -0.9517 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9005 -2.6337 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4145 -1.4744 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8234 -0.9645 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 25 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
11 14 2 0 0 0 0
11 24 1 0 0 0 0
12 15 2 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(1S)-1-hydroxy-2-phenylethyl]-4-methoxypyran-2-one
4.2 InChl
InChI=1S/C14H14O4/c1-17-11-8-13(18-14(16)9-11)12(15)7-10-5-3-2-4-6-10/h2-6,8-9,12,15H,7H2,1H3/t12-/m0/s1
4.3 InChlKey
VIRRKTGDXDKRKV-LBPRGKRZSA-N
4.4 Canonical SMILES
COC1=CC(=O)OC(=C1)[C@H](CC2=CC=CC=C2)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
