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
-2.6262 -1.9284 -0.7019 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0792 -2.2673 0.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3341 0.9725 1.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5925 1.1540 0.5645 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4319 2.4861 1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5563 0.6941 -0.2347 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0153 -1.4575 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 -0.8835 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4269 -1.1758 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2620 0.0269 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9303 -0.6165 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4637 0.2750 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0107 0.1047 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7482 -1.9916 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1987 -0.7547 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4667 -2.5656 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5657 1.2917 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8331 -2.8327 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2686 -2.0673 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1011 1.4494 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5751 -0.6160 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9571 2.4886 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2136 0.5557 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4780 1.5859 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8354 2.7756 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3498 3.6939 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2472 -0.3971 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8783 0.2677 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2037 -0.4918 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5715 0.2357 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7698 -3.2301 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1710 -3.6988 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9602 -3.0274 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0930 -1.4504 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9808 2.4972 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9077 2.9646 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6464 1.9724 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0696 3.6669 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6999 4.4981 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4864 4.0598 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1474 3.4878 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2013 -3.0703 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8906 0.2287 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4838 2.2924 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9028 -0.5724 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1934 -1.3005 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3036 -0.1159 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 42 1 0 0 0 0
3 13 2 0 0 0 0
4 17 1 0 0 0 0
4 43 1 0 0 0 0
5 20 1 0 0 0 0
5 44 1 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 13 1 0 0 0 0
9 19 2 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 30 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 20 2 0 0 0 0
14 18 1 0 0 0 0
15 21 2 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 22 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-2-enyl)phenyl]-7-methoxychromen-4-one
4.2 InChl
InChI=1S/C21H20O6/c1-11(2)17(23)7-13-6-12(4-5-16(13)22)15-10-27-19-9-14(26-3)8-18(24)20(19)21(15)25/h4-6,8-10,22-24H,7H2,1-3H3
4.3 InChlKey
XHXNNGVWJWSNFK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C(CC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC)O)O)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
7. 相关靶点
8. 相关疾病
