3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-0.6332 -0.8061 0.3627 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 -0.1922 0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7749 -3.2602 -0.4542 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9736 1.5990 1.0549 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3937 -2.1090 -0.1868 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8948 -2.0384 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0763 -1.6259 -0.1295 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5615 -2.5548 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4000 -2.0412 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8350 -0.6979 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8189 -2.5231 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8607 0.4178 2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8928 -1.4996 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5148 -1.4127 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4236 1.7226 1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0672 0.4547 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3492 -0.2717 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6061 2.2860 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5654 3.1765 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8916 1.9158 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1899 3.6971 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1364 2.4364 -2.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0957 3.3271 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 -2.8134 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7759 -1.3177 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0811 -3.0250 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9849 -2.0804 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7096 -1.8807 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3985 -3.5734 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4678 -1.7183 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4976 -3.1321 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4696 0.1242 2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8484 0.5824 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8196 -1.3959 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4810 2.4680 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4595 1.5764 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4837 -1.9019 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1692 0.1834 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3312 3.4699 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7024 1.2271 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0014 4.3891 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3588 2.1484 -3.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4928 3.7318 -2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 16 1 0 0 0 0
3 11 2 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 24 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 2 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-(2-phenylethyl)-2,3-dihydropyran-4-one
4.2 InChl
InChI=1S/C19H20O4/c20-15-11-17(10-9-14-5-2-1-3-6-14)22-18(12-15)13-16-7-4-8-19(21)23-16/h1-6,8,11,16,18H,7,9-10,12-13H2/t16-,18+/m1/s1
4.3 InChlKey
GLFJXECVUDGKBE-AEFFLSMTSA-N
4.4 Canonical SMILES
C1C=CC(=O)OC1CC2CC(=O)C=C(O2)CCC3=CC=CC=C3
4.5 lsomeric SMILES
C1C=CC(=O)O[C@H]1C[C@@H]2CC(=O)C=C(O2)CCC3=CC=CC=C3
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
