3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 28 0 1 0 0 0 0 0999 V2000
2.4700 0.9012 -1.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8756 0.4099 -0.2401 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3777 0.7978 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4772 0.2164 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6030 1.1390 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0456 -1.0951 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9236 0.5913 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8716 -0.0841 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7477 -1.8383 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3054 0.3449 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5417 -1.3827 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2860 1.8932 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0352 0.4809 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1383 0.6146 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3672 -0.8693 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4565 2.2232 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2547 0.8194 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6863 0.9775 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 -1.6232 -1.0567 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2106 1.5296 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3146 1.8601 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7939 -2.9154 0.4971 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2844 -1.4088 1.4568 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5615 0.4978 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4967 1.2833 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9722 -0.4171 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0462 -2.2116 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8954 -1.3543 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4762 -1.6165 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 21 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 9 2 0 0 0 0
6 19 1 0 0 0 0
7 8 2 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
M ISO 3 19 2 22 2 23 2
4. 国际命名与标识
4.1 IUPAC Name
1,1,2-trideuterio-3,7-dimethylocta-1,6-dien-3-ol
4.2 InChl
InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/i1D2,5D
4.3 InChlKey
CDOSHBSSFJOMGT-WSWICNJZSA-N
4.4 Canonical SMILES
CC(=CCCC(C)(C=C)O)C
4.5 lsomeric SMILES
[2H]C(=C([2H])C(C)(CCC=C(C)C)O)[2H]
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
