3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
-0.6876 1.0454 -0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6094 -1.2199 0.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7372 1.8543 -0.5391 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5135 0.2647 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1345 -0.0692 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 -0.4989 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9746 0.0285 -0.1016 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0082 -0.6775 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4984 -0.2249 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3479 -1.3156 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7349 -1.5232 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0187 0.8889 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7049 1.1525 1.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5444 0.5995 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8892 -0.3046 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2155 0.7064 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2812 -0.0770 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2129 -1.7196 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2253 -0.8720 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2661 -2.1835 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0950 -2.5469 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1006 0.7984 2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7372 1.1828 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3996 2.1785 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4086 -0.0954 -2.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6238 0.7602 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0747 1.5543 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6538 -0.9128 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9418 -0.4725 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7783 0.7488 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5650 -1.0537 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 31 1 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 9 2 0 0 0 0
4 13 1 0 0 0 0
5 10 2 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-ethyl-6-[(E,4S)-4-hydroxypent-2-en-2-yl]pyran-2-one
4.2 InChl
InChI=1S/C12H16O3/c1-4-10-5-6-11(15-12(10)14)8(2)7-9(3)13/h5-7,9,13H,4H2,1-3H3/b8-7+/t9-/m0/s1
4.3 InChlKey
GCFLNLMFXNZUSH-FLOXNTQESA-N
4.4 Canonical SMILES
CCC1=CC=C(OC1=O)/C(=C/[C@H](C)O)/C
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
