3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
0.1901 0.5566 -0.4774 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8048 -2.5067 -0.8586 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7717 3.6928 0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7887 2.0491 -0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0231 1.5365 2.4881 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0023 -2.2880 0.2368 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9967 -2.0641 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9881 -0.9524 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 0.3516 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2171 1.7157 0.2662 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5084 2.9660 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4747 1.3742 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0453 -3.3576 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6982 -2.6245 1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9940 2.7626 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3537 -1.2370 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7178 1.8672 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8426 1.0912 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2782 -0.2185 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0755 -2.8255 -1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5313 -3.8744 1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5459 1.7701 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2703 2.1057 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5751 -1.8198 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2978 -2.3308 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9264 1.9116 1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6510 2.2472 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4791 2.1501 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 -2.2138 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1810 -1.8350 -1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5815 -1.3756 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4519 -1.8010 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5010 -3.0081 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0496 1.5378 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3215 3.1754 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2103 3.8383 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5453 -3.7526 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5514 -4.2230 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3432 -0.4381 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7581 -2.8471 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9192 -4.7556 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3588 -3.8457 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9645 -4.0159 2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6457 2.1708 -2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0685 -2.0471 3.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0208 -0.9140 2.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7758 -2.5122 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5836 1.8368 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0818 2.4284 -2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3717 2.9015 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5542 2.2581 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2107 -2.4624 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7731 -2.8806 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2473 -1.1880 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4288 -0.7799 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7059 -1.9255 -2.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1128 -2.4095 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7468 1.4971 3.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 16 1 0 0 0 0
2 47 1 0 0 0 0
3 15 2 0 0 0 0
4 18 1 0 0 0 0
4 50 1 0 0 0 0
5 22 1 0 0 0 0
5 58 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 9 2 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 20 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 21 1 0 0 0 0
14 24 2 0 0 0 0
16 19 2 0 0 0 0
17 22 1 0 0 0 0
17 23 2 0 0 0 0
18 19 1 0 0 0 0
19 39 1 0 0 0 0
20 25 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
23 27 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 28 2 0 0 0 0
27 49 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C25H28O5/c1-14(2)9-10-16(15(3)4)11-18-20(27)12-21(28)24-22(29)13-23(30-25(18)24)17-7-5-6-8-19(17)26/h5-9,12,16,23,26-28H,3,10-11,13H2,1-2,4H3/t16-,23+/m1/s1
4.3 InChlKey
OGBMVWVBHWHRGD-MWTRTKDXSA-N
4.4 Canonical SMILES
CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=CC=C3O)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=CC=CC=C3O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 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
