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
-3.6963 2.1588 -1.2714 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4981 1.7306 -0.6096 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3776 -2.2254 0.2942 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4035 -1.2916 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1193 -3.4192 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1090 -1.4212 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8248 -0.0684 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9686 2.4583 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0137 -2.8138 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5699 1.1876 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9608 -1.2485 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8717 3.2990 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7173 3.2459 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1534 -0.4658 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4071 -3.1953 -2.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4110 -0.2081 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9946 -0.0022 1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5403 0.5333 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1239 0.7392 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3967 1.0071 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3162 -1.8566 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9909 -0.9846 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7946 -3.0888 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0263 -4.0194 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3446 -4.0859 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1534 -0.8807 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3743 -0.2459 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0863 -3.0007 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0198 1.3270 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9907 -1.7177 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7790 2.7482 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2068 4.2041 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3604 3.6001 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1197 3.5311 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0829 2.6596 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9889 4.1571 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9841 -3.6291 -2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3372 -3.0954 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5612 1.7926 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7898 -0.5776 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7944 -0.2014 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7454 0.7304 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7871 1.1060 1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5305 1.8198 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 39 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 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 11 2 0 0 0 0
6 26 1 0 0 0 0
7 10 2 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 15 2 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 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
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1E,3S,5E)-3-ethenyl-7-hydroxy-3,7-dimethylocta-1,5-dienyl]phenol
4.2 InChl
InChI=1S/C18H24O2/c1-5-18(4,13-6-12-17(2,3)20)14-11-15-7-9-16(19)10-8-15/h5-12,14,19-20H,1,13H2,2-4H3/b12-6+,14-11+/t18-/m1/s1
4.3 InChlKey
KGYDEXUROYEYFL-CEAFDCLWSA-N
4.4 Canonical SMILES
CC(C)(C=CCC(C)(C=C)C=CC1=CC=C(C=C1)O)O
4.5 lsomeric SMILES
C[C@](C/C=C/C(C)(C)O)(C=C)/C=C/C1=CC=C(C=C1)O
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
