3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 30 0 1 0 0 0 0 0999 V2000
3.7398 -0.7273 0.4511 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3448 -0.7595 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6189 0.0486 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0265 -0.1082 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1649 -1.0284 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5113 -0.4521 -0.2832 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6626 1.3895 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 0.2624 -1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6315 -1.4686 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8522 0.8386 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0396 2.0049 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3145 -0.9622 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4311 -1.7487 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0426 0.1058 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0978 0.8444 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2055 -1.2269 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9984 -1.9959 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4435 -0.2785 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5541 1.2417 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8768 2.0713 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6287 1.8863 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7860 -0.6940 -2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7840 0.7122 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0385 0.9154 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7398 -1.7089 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5931 -1.0845 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4266 -2.4017 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9489 0.8120 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5510 -0.2232 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2822 2.8994 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9543 2.0889 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 29 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 12 1 0 0 0 0
2 13 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 14 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 2 0 0 0 0
10 28 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-dimethyloct-7-en-2-ol
4.2 InChl
InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3
4.3 InChlKey
XSNQECSCDATQEL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCCC(C)(C)O)C=C
4.5 lsomeric SMILES
-
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
