3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
2.3214 -0.0530 -0.6837 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5011 -2.1187 0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4879 1.3643 0.6586 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9596 0.7658 -2.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8897 2.2634 -0.9423 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4965 -0.8451 0.6572 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9235 -0.3161 0.6798 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5051 0.1077 -0.0228 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8761 -1.3091 1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9302 -0.3980 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2771 -0.8468 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3339 -1.1404 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7986 -0.1069 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6164 0.2581 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6139 -0.0847 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6473 -1.6061 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1120 -0.5727 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2280 2.3549 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5363 -1.3222 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1167 3.6057 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1763 -1.0144 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9502 0.6413 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1669 0.2856 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7911 -2.3170 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6638 -1.3758 2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0364 -1.1457 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7883 -1.9839 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6493 -1.3669 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4879 0.4526 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6374 0.2367 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9776 -2.1901 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8028 -0.3569 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5586 -1.6861 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0734 3.9281 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5077 3.4266 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7070 4.3987 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 6 1 0 0 0 0
2 27 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 14 2 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 15 2 0 0 0 0
11 26 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S)-2-hydroxy-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] acetate
4.2 InChl
InChI=1S/C15H16O5/c1-10(16)19-15(11-6-3-2-4-7-11)14(18)12-8-5-9-13(17)20-12/h2-7,9,12,14-15,18H,8H2,1H3/t12-,14+,15-/m1/s1
4.3 InChlKey
VWWLVBSOTCIVHI-VHDGCEQUSA-N
4.4 Canonical SMILES
CC(=O)OC(C1=CC=CC=C1)C(C2CC=CC(=O)O2)O
4.5 lsomeric SMILES
CC(=O)O[C@H](C1=CC=CC=C1)[C@H]([C@H]2CC=CC(=O)O2)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
