3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-0.1377 3.5748 -1.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2684 -0.7247 -0.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 3.0351 0.7060 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3501 -2.4047 -1.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7524 2.7361 -0.8617 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1424 3.2828 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1513 2.6754 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9107 2.4291 0.5238 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4164 0.5382 0.1997 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5269 2.1705 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 1.0421 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2794 0.3722 1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 1.0084 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5295 -0.3529 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7247 -0.0537 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5798 -1.1862 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3647 -1.4861 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9126 -1.4583 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8787 -1.7757 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1201 -2.4398 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0567 -3.1070 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2978 -3.7711 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2661 -4.1046 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8384 1.7386 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0535 4.3118 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7385 3.3869 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2675 3.6814 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2893 2.0448 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4109 2.4744 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9049 1.2254 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1228 2.7782 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 0.4350 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5265 1.3554 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7645 -0.2009 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6219 0.8939 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7225 3.5960 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4166 -0.1929 1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6667 2.5261 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2096 0.1077 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4911 -1.7160 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5319 -1.0371 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3602 -2.1958 1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8141 -3.3680 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6821 -4.5480 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4054 -5.1413 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 36 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 8 1 0 0 0 0
3 38 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 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 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(1E,4S,6R,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C19H22O4/c20-16(8-4-9-18-10-5-11-19(22)23-18)14-17(21)13-12-15-6-2-1-3-7-15/h1-7,9,11-13,16-18,20-21H,8,10,14H2/b9-4+,13-12+/t16-,17-,18-/m0/s1
4.3 InChlKey
JSKFCRSAYKODTM-RURAAYBUSA-N
4.4 Canonical SMILES
C1C=CC(=O)OC1C=CCC(CC(C=CC2=CC=CC=C2)O)O
4.5 lsomeric SMILES
C1C=CC(=O)O[C@H]1/C=C/C[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
