3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-4.4073 -0.9614 0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1647 -2.0740 -0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3178 1.8384 -0.0898 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5149 0.4981 0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5004 -0.0184 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7927 0.8621 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1230 -0.4952 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1148 1.4417 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3032 -0.3116 1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3562 -0.3313 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8480 1.8608 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4422 0.2750 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4459 1.2485 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7766 -1.0770 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1162 -1.4646 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9810 0.6622 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9704 -0.4504 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4871 -1.7017 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4211 -0.2025 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1365 -0.1061 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0867 -0.0627 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5112 0.1290 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4614 0.1725 1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1738 0.2685 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9112 2.1820 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2033 0.3092 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6075 -1.3643 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6937 -0.1367 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2588 0.2884 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7852 -0.1704 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6612 -1.3844 -1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5994 2.9152 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1869 2.3049 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3769 -2.5203 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1105 -2.5872 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6344 -0.2115 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5454 -0.1338 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0545 0.2018 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9719 0.2805 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8441 0.5346 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 16 2 0 0 0 0
4 24 1 0 0 0 0
4 40 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 13 2 0 0 0 0
7 15 2 0 0 0 0
8 11 2 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
4.2 InChl
InChI=1S/C20H16O4/c1-20(2)8-7-13-9-15-18(10-17(13)24-20)23-11-16(19(15)22)12-3-5-14(21)6-4-12/h3-11,21H,1-2H3
4.3 InChlKey
GGGQCONNJCHXIR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=CC3=C(C=C2O1)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
