3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
-1.0330 0.6903 -1.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4453 -1.3726 -0.2729 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3346 -0.9635 0.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0984 -0.6016 -0.3424 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5725 1.2923 -0.0508 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6773 0.9021 1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 0.5704 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2802 0.4426 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9892 0.8562 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8381 0.3373 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2449 0.0771 -1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8339 -0.0210 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5386 -0.1516 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3635 -0.5784 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1871 -0.2713 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0290 1.7079 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5229 -0.1338 1.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 -2.7823 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5198 2.3805 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0318 0.0262 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5496 1.7395 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0198 0.4330 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0119 -0.0271 -2.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3072 -0.4355 -2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8711 2.7706 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0572 1.3821 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9466 -0.8538 2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3386 0.8897 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5858 -0.3509 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6210 -3.0582 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6297 -3.0798 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8612 -3.2971 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
9 14 1 0 0 0 0
9 16 2 0 0 0 0
10 12 2 0 0 0 0
10 22 1 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
13 24 1 0 0 0 0
15 17 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate
4.2 InChl
InChI=1S/C14H14O4/c1-8(14(16)17-3)13-7-11-6-10(9(2)15)4-5-12(11)18-13/h4-6,13H,1,7H2,2-3H3
4.3 InChlKey
VRFFYSMCJGZOPF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC2=C(C=C1)OC(C2)C(=C)C(=O)OC
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
