3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 1 0 0 0 0 0999 V2000
-3.6254 -0.5244 -0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1088 -0.2612 -0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9812 2.2734 -0.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6228 1.4567 0.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3032 -0.8953 -0.4908 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7780 -2.0855 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3152 -2.3515 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4932 0.3043 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 -1.0987 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0336 0.1915 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2632 1.3229 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9365 -1.2327 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 1.3159 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6361 0.8051 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7555 -0.1055 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1891 1.1656 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 -0.2806 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3074 -1.1110 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3914 -2.9737 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8611 -1.8916 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2782 -2.8113 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1061 -3.0693 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9768 2.3067 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3860 -2.2227 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3743 2.3150 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4182 3.0658 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8314 -0.4034 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3977 -1.1216 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5910 0.6609 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 16 1 0 0 0 0
3 26 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 25 1 0 0 0 0
15 16 2 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
4. 国际命名与标识
4.1 IUPAC Name
8-hydroxy-7-methoxy-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one
4.2 InChl
InChI=1S/C13H12O4/c1-16-12-4-7-2-3-11-9(6-13(15)17-11)8(7)5-10(12)14/h4-6,11,14H,2-3H2,1H3
4.3 InChlKey
YSIXDHZMGCCQOK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)CCC3C2=CC(=O)O3)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
