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
0.1801 -0.7327 -1.6325 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3890 -2.3373 0.7720 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7162 0.6088 0.6816 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0376 1.5609 0.5186 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8920 1.2227 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2407 -0.1948 -0.3711 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1973 -1.2197 0.3352 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5670 1.7565 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8401 -0.6038 1.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4880 0.7631 1.3813 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1877 2.2590 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9051 1.2241 -1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0212 -0.0508 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2487 -1.8752 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2442 0.1276 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8077 -1.9878 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4879 0.2701 0.7693 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5177 -0.7909 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1278 2.6710 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7838 2.0494 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0860 -0.5172 2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 -1.3051 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7499 1.1756 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7512 1.9145 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2812 3.2121 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8905 2.4981 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7579 0.5700 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3144 2.2286 -1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4320 0.9138 -2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9251 -0.0521 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8715 -2.1513 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1219 -1.2459 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 -2.8042 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9411 -2.9113 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1120 1.4912 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3901 0.1970 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4720 -2.1468 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4537 -2.1154 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0978 -2.8155 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2596 0.2080 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8248 -0.7029 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1292 -1.8007 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4246 -0.6647 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8410 1.6478 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 7 1 0 0 0 0
2 34 1 0 0 0 0
3 10 1 0 0 0 0
3 35 1 0 0 0 0
4 17 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-6-methoxy-1,5,5-trimethylcyclohexane-1,3-diol
4.2 InChl
InChI=1S/C14H26O4/c1-10(15)6-7-14(18-5)12(2,3)8-11(16)9-13(14,4)17/h6-7,10-11,15-17H,8-9H2,1-5H3/b7-6+/t10-,11-,13+,14+/m1/s1
4.3 InChlKey
UIQSLOCCENWDIG-UYJPZPQLSA-N
4.4 Canonical SMILES
CC(C=CC1(C(CC(CC1(C)O)O)(C)C)OC)O
4.5 lsomeric SMILES
C[C@H](/C=C/[C@]1([C@@](C[C@@H](CC1(C)C)O)(C)O)OC)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
