3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
-1.6188 -1.3164 -1.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1732 -0.5251 -0.1070 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2703 -0.9294 0.1962 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2639 0.9602 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0827 -0.8357 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2169 -0.6562 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7033 1.3859 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3209 -2.4149 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7213 0.8318 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4239 -0.1600 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6763 -1.0833 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0880 1.4482 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3410 -0.3419 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1050 0.7651 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6787 1.3641 1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4660 1.5075 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6215 -0.3537 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6816 1.1911 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8701 1.5777 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6079 -0.5317 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2914 -1.9110 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2293 0.4134 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8472 -1.1688 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9719 1.0678 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7447 2.4820 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0261 -3.0579 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3264 -2.7161 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3114 -2.6569 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1810 -0.5191 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2223 -0.9145 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7622 -2.1608 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5708 -1.1760 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5151 1.3319 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0329 2.5164 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7791 0.9864 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1559 -0.7751 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4043 0.7977 2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7719 1.3864 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3157 2.3888 1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5468 1.4616 -1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9718 1.1120 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1743 2.5595 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 32 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 16 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 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]cyclohex-3-en-1-ol
4.2 InChl
InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,14,16H,5,7,9-11H2,1-4H3/t14-,15+/m0/s1
4.3 InChlKey
WTVHAMTYZJGJLJ-LSDHHAIUSA-N
4.4 Canonical SMILES
CC1=CCC(CC1)(C(C)CCC=C(C)C)O
4.5 lsomeric SMILES
CC1=CC[C@@](CC1)([C@@H](C)CCC=C(C)C)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
