3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
0.1195 0.0108 -0.2534 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3870 -1.4883 -0.5475 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5689 3.0370 0.5984 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6593 3.2662 0.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0663 3.7831 0.7303 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3683 -0.6969 -0.5645 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1172 -0.7297 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2154 0.3056 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 1.5735 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6229 -2.0944 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 -0.4913 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0581 1.8164 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0401 1.0157 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7133 2.6480 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9581 0.7792 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7187 2.2817 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4030 -2.9736 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4360 0.5665 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2518 -3.5314 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1270 0.0618 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0672 0.6461 -1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1033 -4.4016 2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0253 -3.3144 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4483 -0.3627 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3886 0.2215 -1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8383 -1.6457 -1.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0792 -0.2829 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3466 -2.6132 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7537 -2.0095 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0281 0.9608 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2984 -3.1782 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6480 -0.0079 1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5416 1.0365 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8553 3.6745 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0599 -4.5414 2.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2731 -5.3901 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5955 -3.9492 2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9863 -2.5707 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8129 -2.9837 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3496 -4.2593 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9751 -0.7544 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8746 0.2860 -2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5512 2.8993 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6091 -0.8997 -2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2779 -2.6419 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0206 -1.5477 -2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6895 -1.0155 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 26 1 0 0 0 0
3 12 1 0 0 0 0
3 34 1 0 0 0 0
4 16 1 0 0 0 0
4 43 1 0 0 0 0
5 14 2 0 0 0 0
6 27 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 9 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
15 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 32 1 0 0 0 0
21 25 2 0 0 0 0
21 33 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 27 2 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C21H20O6/c1-11(2)4-9-14-16(26-3)10-15(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(22)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3
4.3 InChlKey
RJANATGWWPNKAL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC)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 |
| 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
