3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-4.8174 0.0166 -0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6362 -2.0379 0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2561 1.7770 -0.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6761 2.6924 -0.1229 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1145 -0.5233 0.4920 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7090 0.1771 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8997 -0.0923 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4762 -0.1147 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0577 0.2041 1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6977 -0.9932 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4595 1.4947 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7416 0.0783 1.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7125 -0.3963 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5129 -0.2340 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6726 -0.2769 -1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7448 -0.5447 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 -0.4177 -1.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6589 0.6307 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0925 0.3440 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5082 -0.9803 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3007 -1.7573 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0268 1.3822 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8604 -1.2743 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3788 1.0856 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7948 -0.2397 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6965 0.3309 2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4678 -0.9242 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1953 -1.0310 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1766 -1.9512 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2189 1.6741 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7650 2.3435 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9529 1.4986 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3002 0.1002 2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0566 -0.2165 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1166 -0.2943 -2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6820 -0.5422 -2.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7351 -2.6809 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1799 -2.3084 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1185 1.8819 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4719 3.2483 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2229 -1.4871 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 18 2 0 0 0 0
4 22 1 0 0 0 0
4 40 1 0 0 0 0
5 25 1 0 0 0 0
5 41 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
9 12 2 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
24 25 2 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,2-dimethylchromen-6-yl)-5,7-dihydroxychromen-4-one
4.2 InChl
InChI=1S/C20H16O5/c1-20(2)6-5-12-7-11(3-4-16(12)25-20)14-10-24-17-9-13(21)8-15(22)18(17)19(14)23/h3-10,21-22H,1-2H3
4.3 InChlKey
WTNXJYOYGPGIJK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=CC(=C2)C3=COC4=CC(=CC(=C4C3=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
