3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-1.1971 1.9223 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7974 -2.0862 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8919 1.6080 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9784 2.5698 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0367 -0.9163 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5432 3.3726 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8609 -0.4973 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5897 -0.2698 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0812 1.0475 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7136 0.6090 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4728 -1.7617 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5356 -1.3124 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1064 0.4955 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4612 1.3074 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8675 -1.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1610 2.2100 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6835 -0.7679 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9095 -1.0535 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7824 -3.0876 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3720 0.2558 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1836 -1.7495 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3194 -2.3621 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3365 -2.8776 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2038 -3.2337 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2020 -3.2300 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4926 -3.9255 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4241 0.5209 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8233 1.3266 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2756 3.2356 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2533 -1.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7440 -2.6903 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4677 -1.2105 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4671 -1.2091 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 28 1 0 0 0 0
4 14 1 0 0 0 0
4 29 1 0 0 0 0
5 17 1 0 0 0 0
5 30 1 0 0 0 0
6 16 2 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
11 15 2 0 0 0 0
11 19 1 0 0 0 0
12 18 2 0 0 0 0
12 22 1 0 0 0 0
13 17 2 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
18 20 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4,7-trihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one
4.2 InChl
InChI=1S/C15H12O6/c1-6-3-10(17)13(18)14-11(6)8-4-7(20-2)5-9(16)12(8)15(19)21-14/h3-5,16-18H,1-2H3
4.3 InChlKey
BVYAURIYXKOUPX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)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
