3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
5.4988 0.3576 1.6084 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8528 1.3674 -0.9573 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5032 -1.5841 0.1215 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5819 -0.6117 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5829 0.8068 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7366 -1.7543 1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1215 -1.0309 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5987 -2.9910 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7026 1.6293 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8407 -0.6381 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9371 1.8054 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1541 -0.1139 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4743 -3.4512 -1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3287 1.1551 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0150 2.6433 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2204 -0.1238 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3319 0.3926 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4648 0.3727 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5762 0.8894 -1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6427 0.8794 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5769 -1.0491 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4609 -0.5308 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 0.7941 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6405 1.3144 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5899 -0.8240 2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0527 -2.4953 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7577 -2.0995 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0561 -0.9824 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8589 -3.7059 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4703 2.1155 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6852 -0.7049 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4192 -4.4833 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2532 -2.8343 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3130 0.6840 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6508 0.3672 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3950 1.9094 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3241 3.4410 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6723 3.1116 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8880 2.0273 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0861 -0.5192 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5276 0.4458 -1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7001 1.2865 -2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1919 -0.0276 2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7880 1.6740 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 43 1 0 0 0 0
2 20 1 0 0 0 0
2 44 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 2 0 0 0 0
7 28 1 0 0 0 0
8 13 2 0 0 0 0
8 29 1 0 0 0 0
9 11 2 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol
4.2 InChl
InChI=1S/C18H24O2/c1-5-18(4,11-6-7-14(2)3)12-10-15-8-9-16(19)17(20)13-15/h5,7-10,12-13,19-20H,1,6,11H2,2-4H3/b12-10+/t18-/m1/s1
4.3 InChlKey
ZHKCOGVKHHAUBK-NCUBBLFSSA-N
4.4 Canonical SMILES
CC(=CCCC(C)(C=C)C=CC1=CC(=C(C=C1)O)O)C
4.5 lsomeric SMILES
CC(=CCC[C@@](C)(C=C)/C=C/C1=CC(=C(C=C1)O)O)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
