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
1.2936 0.3003 0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6786 -0.2253 0.6928 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9106 -1.4300 -0.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5648 -0.3610 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0043 -0.2681 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6137 0.4401 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3576 1.0435 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9442 -1.1042 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9886 0.8257 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6669 1.4881 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8919 0.7932 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8504 -0.2404 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7912 -1.2621 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4963 -0.0021 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2384 -1.4083 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0626 -0.6132 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3365 0.7765 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6501 0.0696 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8996 1.4985 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6117 2.1092 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3603 0.6965 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6586 -2.1607 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9335 -0.7661 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9697 -1.0219 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3386 2.3596 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7011 1.0217 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4740 -1.9661 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 13 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 8 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
13 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(butoxymethyl)furan-2-carbaldehyde
4.2 InChl
InChI=1S/C10H14O3/c1-2-3-6-12-8-10-5-4-9(7-11)13-10/h4-5,7H,2-3,6,8H2,1H3
4.3 InChlKey
NWUVZQXXWCYUHK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOCC1=CC=C(O1)C=O
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
