3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
3.0487 1.4090 0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5198 -0.2243 0.7396 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0757 2.9755 -2.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9195 1.6931 3.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9631 1.4774 -0.8761 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1446 -2.0980 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8393 -0.6759 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 -3.0568 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9028 0.1074 -1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6855 1.9246 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 0.1508 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0466 -2.6451 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9327 -2.9595 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4390 -2.6327 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1336 -1.2965 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2719 2.6526 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4680 1.6024 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4025 -2.3151 2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6190 -1.3556 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 2.0078 1.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4469 3.0582 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 2.7359 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3072 -0.9977 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5837 -0.4540 -1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7980 -1.0833 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2642 2.1950 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2270 -2.2636 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8683 -2.3443 -2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7192 -4.0842 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7915 -2.8829 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1956 -0.2103 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5434 -3.1948 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6129 -2.8957 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9147 -3.4284 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6677 -0.4942 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9882 -1.0181 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2010 1.0306 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4354 -2.5572 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2310 -2.8858 2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2550 -1.2507 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1890 -1.7543 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2019 3.6246 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5820 3.0533 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8443 3.4772 -2.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9419 -0.9543 -2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7819 0.6180 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 -0.5992 -1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2164 -0.0936 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0550 -1.7551 -1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2801 -1.4659 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1604 1.1820 3.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 16 1 0 0 0 0
3 44 1 0 0 0 0
4 20 1 0 0 0 0
4 51 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,5-dihydroxyphenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C21H26O4/c1-14(2)6-4-7-15(3)8-5-9-16-12-20(25-21(16)24)18-13-17(22)10-11-19(18)23/h6,8,10-13,20,22-23H,4-5,7,9H2,1-3H3/b15-8+
4.3 InChlKey
PXLVYLVZICPHKW-OVCLIPMQSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCCC1=CC(OC1=O)C2=C(C=CC(=C2)O)O)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CCC1=CC(OC1=O)C2=C(C=CC(=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
7. 相关靶点
8. 相关疾病
