3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 35 0 1 0 0 0 0 0999 V2000
0.8973 1.6888 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7061 1.8238 0.6700 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5927 2.7997 -1.1744 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2140 -2.3193 0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7510 -2.7805 -0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5924 1.0209 -0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7166 -0.1184 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3907 1.1861 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1528 -0.4434 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4472 2.2566 0.1363 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7618 -0.5706 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3929 -1.1122 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0828 0.5553 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9427 0.8083 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6480 -1.7004 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8680 -1.4235 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2299 1.3465 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4559 0.2936 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1548 -0.8843 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3358 0.4986 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0227 -1.9593 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9254 -0.9663 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1010 3.0619 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9879 -2.5055 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3724 2.4241 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1621 1.0714 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0152 -1.5480 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3862 -2.9411 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9915 -1.1719 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8149 3.7408 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8182 -3.0403 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2359 0.2926 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
4 12 2 0 0 0 0
5 16 1 0 0 0 0
5 31 1 0 0 0 0
6 20 1 0 0 0 0
6 32 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
13 18 2 0 0 0 0
14 17 2 0 0 0 0
15 21 1 0 0 0 0
15 24 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 25 1 0 0 0 0
18 22 1 0 0 0 0
18 26 1 0 0 0 0
19 20 2 0 0 0 0
19 27 1 0 0 0 0
21 22 2 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,9,11-trihydroxy-6H-chromeno[3,4-b]chromen-12-one
4.2 InChl
InChI=1S/C16H10O6/c17-7-5-9(18)13-11(6-7)21-15-12(14(13)19)8-3-1-2-4-10(8)22-16(15)20/h1-6,16-18,20H
4.3 InChlKey
HMCJSHNAURZDNI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=C(C(O2)O)OC4=CC(=CC(=C4C3=O)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
