3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 1 0 0 0 0 0999 V2000
-0.6181 0.1741 1.7394 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5983 -1.4476 -0.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8268 0.1806 0.3070 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6877 -1.1227 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5085 1.5726 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9884 -2.4099 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8541 -1.2753 -1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1208 -1.1056 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5454 0.1087 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7536 1.9127 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7352 2.7456 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7310 -0.0689 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0847 -0.1315 -0.4117 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1337 0.8672 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4839 1.5836 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0160 -2.5596 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8312 -2.3859 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5922 -3.2990 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5479 -0.5551 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2867 -2.2581 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9087 -1.2309 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1048 -1.0278 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7077 -0.2689 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6624 -2.0248 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 0.2187 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6463 1.4135 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9065 1.6764 -2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9564 2.9837 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6103 2.6126 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2786 3.6872 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2561 2.8666 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4750 0.3255 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7515 -0.1878 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9712 -0.0116 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3324 0.7457 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8066 1.8965 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0843 0.7046 -0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7817 -1.5537 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 32 1 0 0 0 0
2 13 1 0 0 0 0
2 38 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 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 12 2 3 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,6-dimethyl-5-propan-2-ylhept-3-ene-2,5-diol
4.2 InChl
InChI=1S/C12H24O2/c1-9(2)12(14,11(4,5)6)8-7-10(3)13/h7-10,13-14H,1-6H3
4.3 InChlKey
CAYHOJPWXZGMRX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(C=CC(C)O)(C(C)(C)C)O
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
