3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
0.4052 -0.0810 -0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1689 -3.5547 1.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5175 -2.5421 0.5351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 1.9308 -1.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8573 -0.3960 -0.2936 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 0.2059 1.9291 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 -1.3405 -0.3917 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1443 -2.3054 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7702 -0.2084 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4301 -1.3719 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6342 -2.5188 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7647 -1.0868 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5102 0.9098 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8259 -1.4321 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8181 2.1689 -1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9041 0.8523 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5600 -0.3175 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3579 -0.5514 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5448 -1.3892 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5642 3.1050 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7329 -0.3183 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9197 -1.1561 -1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5138 -0.6206 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3800 3.5445 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1985 4.4815 1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9051 3.1089 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3054 0.8831 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0018 -1.7630 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3583 -3.2709 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0747 -1.9195 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4398 2.7122 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9291 1.9278 -1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6471 -0.3555 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7527 -0.3013 1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0966 -1.8069 -2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4615 3.4658 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5220 -1.3944 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4719 -2.3738 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5883 1.7063 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1601 4.7799 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3210 5.3901 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3876 4.0021 2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8196 2.3254 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5908 2.7240 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3859 3.9698 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6096 0.3531 2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8873 1.6774 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3954 0.9114 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0274 1.0441 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 11 2 0 0 0 0
3 14 1 0 0 0 0
3 38 1 0 0 0 0
4 16 1 0 0 0 0
4 39 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 21 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
15 20 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
17 33 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 22 2 0 0 0 0
19 35 1 0 0 0 0
20 24 2 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C21H22O6/c1-11(2)4-6-13-14(22)9-16(24)20-17(25)10-19(27-21(13)20)12-5-7-18(26-3)15(23)8-12/h4-5,7-9,19,22-24H,6,10H2,1-3H3
4.3 InChlKey
MDRKJMLXLVCUIU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC(=C(C=C3)OC)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
