3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-0.2591 0.8768 -0.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4417 0.2329 -0.9570 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2649 4.6084 1.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8467 4.2742 0.9354 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3148 0.9422 2.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2812 -0.7515 -1.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7388 -1.9342 -0.4027 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8231 -0.7692 -1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0700 0.5697 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9993 1.3722 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2474 1.4418 0.2584 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2634 2.9657 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2435 2.6258 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8980 -3.0886 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0995 3.4972 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1159 -2.3958 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3795 1.0068 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5966 0.8561 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5540 3.0648 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6206 2.2491 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6795 -4.2159 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0828 -2.9518 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5637 0.6351 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8694 0.5363 -1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4608 -2.3069 1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 -4.3322 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8015 0.0951 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1072 -0.0037 -1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0734 -0.2244 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3263 -5.5567 1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3423 -3.3194 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1770 -1.5655 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8874 -0.7159 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 -0.9650 -2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9846 1.1249 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0015 3.3900 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4935 3.3034 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3762 -3.4887 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0749 -2.7054 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6407 2.5917 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4012 -5.0266 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6867 -3.8709 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2878 -2.2452 -1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0465 -3.2043 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 0.7099 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7769 -1.9077 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4354 -2.6304 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2665 0.6972 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5554 -0.0773 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3144 -0.2481 -2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0360 4.7229 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2876 -6.0667 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2116 -5.2755 2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4635 -6.2769 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2764 -2.9903 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2662 -2.4276 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3328 -3.7562 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0972 0.7213 2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8257 -0.8363 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 17 1 0 0 0 0
2 48 1 0 0 0 0
3 15 2 0 0 0 0
4 19 1 0 0 0 0
4 51 1 0 0 0 0
5 23 1 0 0 0 0
5 58 1 0 0 0 0
6 29 1 0 0 0 0
6 59 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 2 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 21 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
16 22 1 0 0 0 0
16 25 2 0 0 0 0
17 20 2 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
20 40 1 0 0 0 0
21 26 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1
4.3 InChlKey
XRYVAQQLDYTHCL-CMJOXMDJSA-N
4.4 Canonical SMILES
CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C(=C)C)C
4.5 lsomeric SMILES
CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)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