3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
1.9069 -0.9174 -0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0905 2.2463 -2.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 3.9188 1.2783 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1576 -3.0461 -0.3132 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 1.3775 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4996 1.8572 -0.9004 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0503 -0.0433 -0.2199 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7515 3.0646 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1581 -0.4730 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2611 2.7095 0.7831 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4051 -1.9329 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3868 1.8514 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0842 -2.2653 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4512 -2.7605 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6995 0.6594 0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7913 -0.2137 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7804 -1.5714 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8369 0.3167 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8151 -2.3988 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8717 -0.5106 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8607 -1.8684 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 1.4015 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4482 2.0557 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7860 1.0609 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4011 -0.1103 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2306 3.5950 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4709 3.8038 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0724 0.0913 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8863 -0.2892 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2421 2.2325 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3887 -2.3237 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4984 1.4581 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9388 2.2569 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6372 -3.8222 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1164 4.4633 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1079 0.2776 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9724 -2.0023 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8988 1.3705 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8065 -3.4561 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6887 -0.0974 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6669 -2.5125 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 6 1 0 0 0 0
2 32 1 0 0 0 0
3 10 1 0 0 0 0
3 35 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 14 2 0 0 0 0
11 31 1 0 0 0 0
12 15 2 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(E,2R,4R)-2,4-dihydroxy-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C17H20O4/c18-14(10-9-13-5-2-1-3-6-13)11-15(19)12-16-7-4-8-17(20)21-16/h1-6,8-10,14-16,18-19H,7,11-12H2/b10-9+/t14-,15+,16+/m0/s1
4.3 InChlKey
GOQOIZFMLWZVMB-GLBZDCTLSA-N
4.4 Canonical SMILES
C1C=CC(=O)OC1CC(CC(C=CC2=CC=CC=C2)O)O
4.5 lsomeric SMILES
C1C=CC(=O)O[C@H]1C[C@@H](C[C@H](/C=C/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
