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
0.3847 0.2287 -0.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1718 3.9901 0.7982 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9806 2.4117 0.6870 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9297 -2.3809 -0.5915 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7657 2.0967 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9776 1.2415 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4833 1.5536 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2747 -1.2165 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7265 -0.0854 -1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6319 2.3506 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1616 0.9845 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9286 3.4392 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2339 -2.2929 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9773 1.7542 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0397 0.3190 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4711 3.6956 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8126 4.2366 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8740 -0.2691 -3.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8746 -0.3103 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3200 -0.3875 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7979 -3.3799 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3362 -3.8171 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2532 0.0712 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6001 -1.5157 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1281 -3.2829 1.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0477 -4.9250 2.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4666 -0.5983 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8135 -2.1852 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7467 -1.7264 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8805 0.3124 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8865 1.7225 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1232 -1.6769 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7085 -0.8177 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8127 1.7780 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3538 -1.8248 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8882 -2.7613 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3267 4.3331 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9283 5.2836 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9315 -0.3442 -3.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 0.5715 -4.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3618 -1.1802 -3.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7928 -1.3490 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6829 -3.8651 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0498 0.9460 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8882 -1.8860 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0871 4.9269 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4174 -2.8878 2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6149 -2.4810 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3999 -4.0860 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9254 -5.2892 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3734 -5.7749 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3875 -4.5752 2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1846 -0.2316 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0265 -3.0630 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4525 -1.9278 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 46 1 0 0 0 0
3 14 2 0 0 0 0
4 29 1 0 0 0 0
4 55 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 2 0 0 0 0
6 11 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 10 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 2 0 0 0 0
9 18 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 34 1 0 0 0 0
12 17 1 0 0 0 0
13 21 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 44 1 0 0 0 0
24 28 2 0 0 0 0
24 45 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(2Z)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C25H26O4/c1-16(2)5-4-6-17(3)7-12-20-23(27)14-13-21-24(28)22(15-29-25(20)21)18-8-10-19(26)11-9-18/h5,7-11,13-15,26-27H,4,6,12H2,1-3H3/b17-7-
4.3 InChlKey
WTAXKMYOFXPLSV-IDUWFGFVSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1=C(C=CC2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C\CC1=C(C=CC2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)/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
