3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
4.3592 -1.0942 0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2223 -2.1603 0.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1229 2.4537 -0.2257 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3413 1.7295 -0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5462 0.4541 -0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4262 -0.1842 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1532 1.2295 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8395 1.7829 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7615 0.7441 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -0.6122 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6540 -0.2075 -1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6795 -0.7427 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4158 1.1300 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4041 0.1694 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 -1.5680 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7272 -1.1751 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 0.5619 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0134 -0.5361 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5414 -1.7816 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4617 -0.2780 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2540 -0.8772 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0420 0.5669 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6266 -0.6314 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4146 0.8127 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2068 0.2136 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9740 1.9140 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0852 1.1887 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9496 2.0892 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5774 2.6736 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7590 0.0929 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4773 0.4532 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8894 -1.2230 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5615 -0.1260 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5352 -0.7978 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8872 -1.7660 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3143 -2.6189 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1661 2.6034 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1691 -2.6581 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8200 -1.5343 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4406 1.0390 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2386 -1.0998 -1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8547 1.4723 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7755 1.0598 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 37 1 0 0 0 0
4 17 2 0 0 0 0
5 25 1 0 0 0 0
5 43 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 15 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
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
4.2 InChl
InChI=1S/C20H18O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-6,9-10,21-22H,7-8H2,1-2H3
4.3 InChlKey
BNPMTCOAGXAAIT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)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
