3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-3.9346 -0.9248 -0.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1704 0.2777 1.5394 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5545 2.7370 -0.3484 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1073 -2.5616 0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4425 -2.4167 0.3479 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4003 1.8884 0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 0.3530 0.1122 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9949 1.2964 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6438 0.6399 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5324 -0.6899 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7419 -1.5854 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4492 1.5235 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8762 0.8930 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2069 -1.3468 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 -0.4893 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4748 0.8990 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2588 -1.0731 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0251 1.6936 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2845 1.1086 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4011 -0.2723 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6070 -3.1763 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6561 1.2262 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0274 2.2019 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1181 1.5935 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5882 -2.4269 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9124 -1.9988 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4970 0.9834 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2907 0.2240 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6924 1.8769 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9543 2.7730 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0673 0.0178 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3534 -0.7814 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8586 -2.9116 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4958 -4.2353 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6109 -3.0162 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8498 0.5469 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7403 0.7251 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4329 1.9974 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 31 1 0 0 0 0
3 12 2 0 0 0 0
4 14 2 0 0 0 0
5 17 1 0 0 0 0
5 21 1 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
8 9 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
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-7,9-dimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione
4.2 InChl
InChI=1S/C16H16O6/c1-16(19)6-10-11(7-22-16)15(18)13-9(14(10)17)4-8(20-2)5-12(13)21-3/h4-5,19H,6-7H2,1-3H3
4.3 InChlKey
MQWLANHTCHDMAR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC2=C(CO1)C(=O)C3=C(C2=O)C=C(C=C3OC)OC)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
