3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
0.4798 0.8248 0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1584 -0.6146 -0.8116 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3312 -0.2784 -0.5946 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9125 0.6424 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6135 1.8504 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1494 -1.4446 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1062 2.0286 -0.1971 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6475 -1.1289 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8074 -1.2118 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 3.1432 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8486 -0.0334 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2801 -0.6983 -1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9149 -2.1910 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4183 -0.8884 1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2061 -1.3602 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7419 0.0188 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 0.8807 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9944 0.4695 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0498 2.7521 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0995 1.7101 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0366 -2.3022 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8092 -1.7834 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3679 2.2777 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1480 -2.0415 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 4.0977 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2113 2.9076 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2766 3.2601 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8806 -0.0846 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1995 -0.1669 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7364 0.9787 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9307 0.2833 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0686 -1.4281 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3685 -0.6327 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7229 -1.7204 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5414 -3.0478 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3466 -2.5758 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9167 -1.3508 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 -0.1791 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 6 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,6R)-6-methyl-2-(2-methylpropyl)-3-prop-1-en-2-yloxane
4.2 InChl
InChI=1S/C13H24O/c1-9(2)8-13-12(10(3)4)7-6-11(5)14-13/h9,11-13H,3,6-8H2,1-2,4-5H3/t11-,12-,13+/m1/s1
4.3 InChlKey
REJQPVBZMKPAAI-UPJWGTAASA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@H]([C@@H](O1)CC(C)C)C(=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
