3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
-0.6119 0.1133 -0.5495 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1124 0.1373 -1.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6759 -1.1629 -1.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0274 2.6906 0.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9813 4.0749 0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6138 3.9773 0.7381 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2272 -3.2874 0.9847 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2861 -2.5755 -0.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6321 2.1271 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5665 0.8059 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7874 0.7529 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7330 0.1309 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6132 2.8155 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8658 2.0297 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8629 2.7837 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9639 0.7828 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9633 -0.1198 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0286 2.1067 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0445 -1.3049 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9966 0.2372 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1591 -2.1327 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1120 0.0055 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1110 -0.5908 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1923 -1.7757 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9156 -1.2313 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7876 -2.1774 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3264 2.5234 1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1039 -2.2830 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9596 -3.4430 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5200 -2.4318 1.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1292 -3.5787 1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9851 2.6211 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2143 -1.5316 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9493 1.1531 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7814 0.8714 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6577 0.0127 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9081 -0.3014 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1126 4.4411 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4027 -1.2514 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9266 -2.1458 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7138 -2.0651 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8022 -3.1489 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2451 3.0767 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5315 2.9299 2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5021 1.4714 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8018 -3.5725 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3710 -4.3663 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3709 -3.3042 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9071 -3.3382 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3226 -2.5194 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8858 -1.5982 2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8954 -2.1691 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3504 -4.5319 2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0283 -2.8294 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1999 -3.7203 1.2849 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 16 1 0 0 0 0
2 22 1 0 0 0 0
3 12 1 0 0 0 0
3 26 1 0 0 0 0
4 14 1 0 0 0 0
4 27 1 0 0 0 0
5 15 1 0 0 0 0
5 38 1 0 0 0 0
6 13 2 0 0 0 0
7 21 1 0 0 0 0
7 31 1 0 0 0 0
8 24 1 0 0 0 0
8 52 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
15 18 2 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
20 23 2 0 0 0 0
20 34 1 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
25 28 2 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,8-dimethoxy-7-(3-methylbut-2-enoxy)chromen-4-one
4.2 InChl
InChI=1S/C23H24O8/c1-12(2)8-9-30-17-11-15(25)18-19(26)23(29-5)20(31-22(18)21(17)28-4)13-6-7-14(24)16(10-13)27-3/h6-8,10-11,24-25H,9H2,1-5H3
4.3 InChlKey
ZUQNZVKHXXKXSY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCOC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)OC)OC)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
7. 相关靶点
8. 相关疾病
