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
0.0312 0.7472 -0.7074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4743 -0.8259 -1.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3963 4.2176 1.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8467 3.3674 0.7677 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7960 1.3098 2.2719 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2152 0.4041 -0.9222 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7617 -2.0920 -0.7705 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6850 -1.2514 -1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2349 -0.0204 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3746 0.9651 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7728 1.4624 0.2438 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4796 2.9605 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9011 2.1159 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6316 -2.8588 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9804 3.1864 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 -3.0109 -1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6151 0.1310 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2305 1.1808 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2827 2.2689 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1372 1.2706 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8078 -3.6195 1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4317 -4.0772 -2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1701 1.1176 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6316 0.9829 -1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5039 -2.8727 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4234 -3.2326 2.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5090 0.8572 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9705 0.7223 -1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9091 0.6596 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7586 -1.9200 3.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4161 -4.1460 3.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1219 -1.4391 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1195 -0.9157 -2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4794 -1.8903 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5283 1.0533 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6875 3.3829 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0776 3.4953 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3004 -2.1663 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2966 -3.5685 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2127 1.3907 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4891 -4.6031 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0875 -3.6324 -3.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 -4.7856 -1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3339 -4.6521 -2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9240 1.0386 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1758 -3.5189 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9577 -2.1142 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3877 -0.5477 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2417 0.8080 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2767 0.5712 -2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 3.9586 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3787 -2.0838 4.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2972 -1.2392 2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1586 -1.4068 3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3708 -3.6672 3.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1052 -4.3745 4.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6383 -5.0964 2.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5783 1.2291 2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7235 0.3961 -0.0930 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-(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-/m0/s1
4.3 InChlKey
XRYVAQQLDYTHCL-GMTBNIFVSA-N
4.4 Canonical SMILES
CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C
4.5 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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 骨碎补 |
rhizome of Heartleaf Dryria |
Rhizoma Dryriae |
| 槐花 |
flower bud of Japanese pagodatree |
flos Sophorae |
| 苦参 |
root of Lightyellow sophora |
Radix Sophorae flavescentis |
7. 相关靶点
8. 相关疾病
