3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
2.4766 0.6674 0.8696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9584 -1.5851 -0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4192 2.3829 0.6673 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0254 2.1170 0.4633 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2576 -3.0652 0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6461 -2.2376 -0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2803 1.4049 0.5516 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0534 0.5630 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1193 -0.7516 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4467 -1.3702 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2900 1.1935 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5603 -0.6256 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4427 0.3083 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2154 -1.0404 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5873 2.2884 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6401 -2.6943 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8364 -1.1962 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7469 0.8080 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1791 3.4978 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2912 -1.8985 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9176 -3.2593 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -2.5117 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8215 -0.0520 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5943 -1.4026 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4563 4.3306 -1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6256 4.1283 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0766 2.0123 1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3227 1.8778 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8038 -3.3076 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6925 -0.6127 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1091 -2.9500 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0408 -4.2871 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8393 0.3295 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0991 3.8403 -2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9532 5.2998 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5319 4.5009 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6514 4.5004 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9793 4.9777 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6332 3.4498 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2065 2.6185 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1947 -3.9810 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3073 -3.1337 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 11 2 0 0 0 0
4 18 1 0 0 0 0
4 40 1 0 0 0 0
5 22 1 0 0 0 0
5 41 1 0 0 0 0
6 24 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 20 2 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
16 21 2 0 0 0 0
16 29 1 0 0 0 0
17 22 2 0 0 0 0
17 30 1 0 0 0 0
18 23 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
20 24 1 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
23 24 2 0 0 0 0
23 33 1 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,8,10-trihydroxy-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one
4.2 InChl
InChI=1S/C20H16O6/c1-9(2)5-15-18-19(24)17-13(23)6-11(22)8-16(17)26-20(18)12-4-3-10(21)7-14(12)25-15/h3-8,15,21-23H,1-2H3
4.3 InChlKey
VHNPAPHWKVLGHG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=CC(=CC(=C4C2=O)O)O)C
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
