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
-3.4781 -1.7812 0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0495 -0.5025 0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3660 2.9092 -0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 3.4682 -0.1396 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2738 -1.6144 0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8938 -1.4987 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9707 0.5993 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5897 -0.7438 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2771 -0.0391 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4597 -2.1157 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4736 -2.2248 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3809 0.9486 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6371 1.2427 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9889 1.5976 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2608 -0.0967 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2360 -1.0922 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4121 2.2731 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0412 0.4651 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8061 1.7860 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4133 -0.0803 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4495 0.6530 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6807 -1.3319 -0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7457 0.1378 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9767 -1.8471 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0092 -1.1122 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3351 0.2117 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2065 -3.1805 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0233 -1.6399 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5492 -2.0169 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0477 -1.8278 -2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2203 -3.2912 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5639 -2.1314 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7213 1.9736 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9434 -2.1387 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5827 2.5401 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1483 3.0462 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2814 1.6202 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8969 -1.9223 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5407 0.7178 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1765 -2.8206 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8594 -0.9746 0.4976 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 15 1 0 0 0 0
2 18 1 0 0 0 0
3 14 1 0 0 0 0
3 36 1 0 0 0 0
4 17 2 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 16 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 15 1 0 0 0 0
13 17 1 0 0 0 0
15 16 2 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 35 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 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
4.2 InChl
InChI=1S/C20H16O5/c1-20(2)8-7-13-16(25-20)10-17-18(19(13)23)14(22)9-15(24-17)11-3-5-12(21)6-4-11/h3-10,21,23H,1-2H3
4.3 InChlKey
YXOATFKTEDZPFL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)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
