3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 1 0 0 0 0 0999 V2000
-0.8131 1.5034 0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6002 3.1983 -0.2371 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3905 -2.6164 -0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 0.0705 0.6888 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7630 -0.6260 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6667 -0.2336 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1915 -0.3014 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3129 0.9266 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2198 -1.0316 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3744 2.0350 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3478 -1.4381 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6420 0.9529 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6938 -1.4455 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6399 -0.7369 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3365 -0.2571 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9164 -0.1090 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6370 -0.3195 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6137 -1.7122 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3663 0.7794 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3259 -0.5897 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1072 -0.7300 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0459 -2.1129 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8512 -2.3548 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1335 1.8725 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7946 -1.0585 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3587 -1.2682 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8581 0.3339 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3832 -0.2687 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3030 -2.4414 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
13 15 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
4. 国际命名与标识
4.1 IUPAC Name
3-butyl-5-hydroxy-3H-2-benzofuran-1-one
4.2 InChl
InChI=1S/C12H14O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h5-7,11,13H,2-4H2,1H3
4.3 InChlKey
QWUKGYMMZPJSKL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1C2=C(C=CC(=C2)O)C(=O)O1
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
