3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 0 0 0 0 0 0999 V2000
0.3973 -0.3351 -0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5526 1.5397 -2.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 -3.2098 1.4250 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5952 -2.2525 0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2711 -3.2254 1.4802 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3160 -1.0971 -2.7516 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8887 -0.6703 -0.4993 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 0.5926 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7666 -0.3794 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7116 1.6366 -2.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4668 -1.3396 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1869 3.0381 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1117 2.6969 -1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7214 4.0956 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8553 0.5994 -1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8639 -1.3364 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3201 -1.2808 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7112 -2.3539 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6473 3.5414 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2331 -2.2644 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5554 -0.3632 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7787 -1.1216 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2304 2.3192 -1.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0094 2.4332 1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3698 -1.1844 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5680 -0.9075 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2882 2.5284 2.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7502 -1.0335 -1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9483 -0.7563 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5395 -0.8195 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3231 1.3740 3.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0479 3.8712 3.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7550 -4.3356 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9948 1.1155 -2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3770 2.1409 -2.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8283 3.2448 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2632 4.8509 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1148 4.6247 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5682 3.1506 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9808 4.3578 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6429 -0.3605 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8261 1.6641 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8568 1.7297 -2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9121 3.0551 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1380 1.4434 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7567 -1.3529 -2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1271 -0.8511 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5050 1.3870 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0124 -2.8728 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5511 -0.5887 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4110 1.4847 3.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0729 1.3215 4.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1077 0.4202 3.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3378 4.7252 2.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 3.9945 3.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5929 3.9375 4.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3371 -5.0580 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1800 -4.8218 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3392 -4.0716 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6181 -1.2481 -3.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2686 -0.5308 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 48 1 0 0 0 0
3 20 1 0 0 0 0
3 33 1 0 0 0 0
4 16 1 0 0 0 0
4 49 1 0 0 0 0
5 18 2 0 0 0 0
6 28 1 0 0 0 0
6 60 1 0 0 0 0
7 30 1 0 0 0 0
7 61 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 21 2 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
19 24 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
21 41 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 27 2 0 0 0 0
24 45 1 0 0 0 0
25 28 1 0 0 0 0
25 46 1 0 0 0 0
26 29 2 0 0 0 0
26 47 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-3-methoxychromen-4-one
4.2 InChl
InChI=1S/C26H28O7/c1-14(2)6-5-7-15(3)8-10-17-19(28)13-21(30)22-23(31)26(32-4)24(33-25(17)22)16-9-11-18(27)20(29)12-16/h6,8-9,11-13,27-30H,5,7,10H2,1-4H3/b15-8+
4.3 InChlKey
AHZUPZUDBQBABD-OVCLIPMQSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)/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
7. 相关靶点
8. 相关疾病
