3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-3.2557 1.1170 -0.4158 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4869 1.4579 0.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1177 -2.8952 0.3732 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6285 -2.7233 0.9047 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4441 -1.0198 -0.3368 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3990 0.4419 0.1246 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0658 0.5307 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9711 -0.8353 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9154 1.3386 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1731 -1.6933 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4860 2.8796 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3095 0.7659 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3917 -0.5935 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7452 -1.3972 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5695 -1.2113 -1.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9581 2.7572 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6347 1.2335 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1658 3.4712 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5274 3.1275 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9432 3.5436 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6757 -1.1858 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8867 -1.2059 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8023 -1.7624 2.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8365 -1.8412 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0650 -0.5893 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9648 -1.8599 -1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1932 -0.6080 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1431 -1.2433 -1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2855 -1.5165 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3361 0.4837 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5318 -0.8420 -2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5032 -2.2733 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7735 -0.6930 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8873 3.2221 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6837 1.3639 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5942 2.2422 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5533 0.7494 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1325 4.5314 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5025 2.7161 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 4.1944 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2422 2.6206 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 3.1374 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2335 3.3410 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0444 4.6294 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5012 -3.1278 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9836 -1.7803 2.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7296 -2.2262 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 -2.3288 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1223 -0.0812 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9260 -2.3548 -2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1099 -0.1258 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0214 -1.2573 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 10 2 0 0 0 0
4 14 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 29 1 0 0 0 0
6 17 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-5-hydroxy-2,3,8,8-tetramethyl-6-(1-phenylethenyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C24H24O4/c1-13-15(3)27-22-17-11-12-24(4,5)28-23(17)18(21(26)19(22)20(13)25)14(2)16-9-7-6-8-10-16/h6-13,15,26H,2H2,1,3-5H3/t13-,15+/m1/s1
4.3 InChlKey
CLZBUZYFEDJSCK-HIFRSBDPSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H](OC2=C3C=CC(OC3=C(C(=C2C1=O)O)C(=C)C4=CC=CC=C4)(C)C)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
