3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 0 0 0 0 0 0999 V2000
-1.4887 -0.8891 -1.7978 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5505 -1.9122 1.7364 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7894 -3.3748 -1.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0755 1.9031 0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8551 3.3929 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8321 1.9683 -1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0818 -0.5616 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4718 3.9348 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0239 -1.3935 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0499 0.8748 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7687 -1.5162 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5816 1.8226 -2.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3207 -2.0268 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7920 -2.2866 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8740 3.2109 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3441 -2.7972 1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0796 -2.9271 1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7118 2.5334 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5354 -2.4363 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1764 2.4466 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1726 1.8301 2.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5996 -1.4458 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8429 -1.5617 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9555 -0.6508 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8840 0.1307 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0513 -0.5933 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9371 0.9931 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1045 0.2692 -0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.0625 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5229 3.4548 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3041 4.0446 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0828 -0.9651 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9973 -0.6885 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5788 4.9902 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8267 3.9193 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2504 1.0376 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8003 2.5240 -2.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4922 2.0662 -3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2347 0.8404 -2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4698 3.2554 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5617 -3.2988 2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3270 -3.5304 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1542 3.3483 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1012 1.5827 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2231 2.3204 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0420 0.7631 2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8521 1.9240 3.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7932 2.2536 2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5836 -1.0858 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2909 -0.6510 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9867 -1.0938 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0874 -2.3688 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0499 0.0950 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1098 -1.2038 -2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8828 1.6028 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9667 0.3189 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8685 2.3737 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 49 1 0 0 0 0
2 13 1 0 0 0 0
2 51 1 0 0 0 0
3 19 2 0 0 0 0
4 29 1 0 0 0 0
4 57 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 15 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 36 1 0 0 0 0
11 14 2 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
15 40 1 0 0 0 0
16 17 2 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C25H28O4/c1-17(2)5-4-6-18(3)7-13-21-24(28)16-14-22(25(21)29)23(27)15-10-19-8-11-20(26)12-9-19/h5,7-12,14-16,26,28-29H,4,6,13H2,1-3H3/b15-10+,18-7+
4.3 InChlKey
LRSMBOSQWGHYCW-MDGZPELGSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 高贵波罗蜜 |
Noble Artocarpus |
Artocarpus nobilis |
| 圆当归 |
Angelica |
Angelica archangelica |
7. 相关靶点
8. 相关疾病
