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
1.9610 1.5385 0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2136 -2.7580 -0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4969 -2.5810 0.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6082 1.2988 -0.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9182 1.1839 0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1590 2.3020 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3571 1.6901 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5874 0.2506 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2873 -0.5000 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 0.1710 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8798 3.6967 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3928 2.4399 -1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8564 -0.5683 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3143 -1.9010 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9053 -1.9651 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1298 -2.6306 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4788 0.0823 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6645 -0.8188 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4364 -2.1389 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0404 -0.2957 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9228 -0.6185 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4613 0.5240 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2260 -0.1214 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7644 1.0211 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6467 0.6984 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1551 1.6947 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2677 2.2794 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2830 -0.2158 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0512 0.2177 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6486 3.6356 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7342 4.3685 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 4.1504 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2851 3.0374 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5044 1.4672 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5323 2.9195 -2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1524 -3.7178 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2178 -2.8889 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3176 -3.5367 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6125 -1.2511 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7885 0.7824 1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9085 -0.3750 -1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0803 1.6581 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0368 1.7315 0.8496 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 15 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 38 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 14 1 0 0 0 0
10 13 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 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
16 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 37 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-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one
4.2 InChl
InChI=1S/C20H18O5/c1-20(2)8-7-13-15(22)9-16-17(19(13)25-20)18(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
DXGNQQLBHOTANA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC2=C(O1)C3=C(C=C2O)OC=C(C3=O)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
