3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
4.0280 1.1008 -0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5562 0.4811 1.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9471 -2.6608 0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9010 3.1016 -0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3301 -0.3189 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8707 0.9781 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4946 -1.3837 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1810 -1.1083 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7399 -0.3148 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2741 0.2175 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5784 1.2840 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9491 1.8878 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7507 -2.2364 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3713 1.2015 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8042 0.8172 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6566 0.2973 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7947 -3.3058 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0761 -0.0214 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3255 -0.0168 -1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4094 -0.7432 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8867 -0.7854 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2487 2.3139 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3294 -2.5014 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2165 -3.1262 1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4461 -1.9690 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2686 2.2718 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0306 1.0363 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1780 0.9987 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3606 -2.7768 -1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7388 -3.3619 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1876 -4.3226 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7761 0.5497 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2773 -1.0884 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2864 0.2198 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9630 0.5706 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2894 0.1910 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5043 -1.0786 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
11 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 16 2 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methoxy-5-methyl-6-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one
4.2 InChl
InChI=1S/C15H18O4/c1-9(2)5-6-18-13-7-11-12(8-19-15(11)16)14(17-4)10(13)3/h5,7H,6,8H2,1-4H3
4.3 InChlKey
BGCNHXQQGSIHRP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C2C(=C1OC)COC2=O)OCC=C(C)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
