3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
-0.6709 2.1186 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5435 1.8128 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0464 0.2273 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2970 -2.9083 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3501 3.1417 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8860 -0.3147 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 -0.4183 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3532 0.7550 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7659 -1.4095 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 0.9547 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2663 -1.6466 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7562 0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1551 -1.2273 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8515 1.1565 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7171 2.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 0.0547 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3912 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6633 -1.7026 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4078 -0.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8102 -2.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8391 -2.0735 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2539 2.1658 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8599 -3.1287 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2724 -3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8602 -3.1280 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4935 -0.5860 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4804 1.5526 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2424 1.1800 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 -3.6204 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 27 1 0 0 0 0
3 16 1 0 0 0 0
3 28 1 0 0 0 0
4 18 1 0 0 0 0
4 29 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 13 2 0 0 0 0
9 17 1 0 0 0 0
10 14 1 0 0 0 0
11 18 2 0 0 0 0
11 20 1 0 0 0 0
12 19 2 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
14 16 2 0 0 0 0
14 22 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
19 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,7,9-trihydroxy-1-methylbenzo[c]chromen-6-one
4.2 InChl
InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3
4.3 InChlKey
CEBXXEKPIIDJHL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)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
