3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
27 27 0 0 0 0 0 0 0999 V2000
-1.5123 0.9720 0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9863 -0.9928 1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3417 2.2972 0.4655 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9957 0.1902 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5435 0.1825 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8096 -0.3955 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3787 -0.7309 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6404 -0.2753 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3006 -0.4262 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1765 1.2709 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8073 -0.9177 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1088 -0.3776 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3534 -0.7967 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1958 -0.3911 -1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3307 1.2122 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6410 0.1851 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4695 -1.4140 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2044 -1.6715 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5045 -1.0375 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6848 0.5848 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8412 -1.9007 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1319 0.7161 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9216 -0.7449 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3696 -1.8875 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3185 -0.4125 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5769 -0.4058 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9326 -0.9994 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 27 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
8 11 2 3 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
11 12 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3-hydroxypropyl)-5-propylidenefuran-2-one
4.2 InChl
InChI=1S/C10H14O3/c1-2-4-9-7-8(5-3-6-11)10(12)13-9/h4,7,11H,2-3,5-6H2,1H3
4.3 InChlKey
YNRNIKRFIIHGPK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC=C1C=C(C(=O)O1)CCCO
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
