3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
3.9684 0.3988 0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8493 0.2997 0.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7895 -3.7599 -0.0717 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7951 -3.7916 0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 1.8268 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8081 2.4749 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4556 1.9006 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5221 0.4010 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7601 -0.2478 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3471 -0.3711 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8783 2.1460 -1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2889 2.3373 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4224 -1.7680 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9454 -0.4294 -0.3485 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0978 -1.7898 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8257 -1.6428 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8199 -2.5668 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6600 -2.4055 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2027 0.4002 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2116 0.3204 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3521 1.2442 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3699 1.0850 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5103 2.0088 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5192 1.9291 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9617 2.2752 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8025 3.5641 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1386 2.3027 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 2.2084 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7302 1.7020 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8855 3.2260 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9833 1.7249 -2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1292 1.8668 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4035 2.0773 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3806 3.4236 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7383 -0.5472 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9203 -2.3540 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 -1.6939 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7927 -2.1360 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1078 -0.3350 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5875 1.3153 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 -4.1839 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1558 1.0226 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6281 2.6638 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4213 2.5238 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 18 1 0 0 0 0
3 41 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 16 1 0 0 0 0
10 13 2 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 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 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-hydroxy-8,8-dimethyl-2-phenyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C20H20O4/c1-20(2)9-8-13-17(24-20)11-15(22)18-14(21)10-16(23-19(13)18)12-6-4-3-5-7-12/h3-7,11,16,22H,8-10H2,1-2H3/t16-/m0/s1
4.3 InChlKey
KYNSYTYYFQFDCV-INIZCTEOSA-N
4.4 Canonical SMILES
CC1(CCC2=C(O1)C=C(C3=C2OC(CC3=O)C4=CC=CC=C4)O)C
4.5 lsomeric SMILES
CC1(CCC2=C(O1)C=C(C3=C2O[C@@H](CC3=O)C4=CC=CC=C4)O)C
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
