3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
0.0784 -0.5605 0.8346 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4310 0.4270 -1.2974 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3421 0.0977 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 -0.1741 -0.6162 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8041 -0.3634 0.2181 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2998 -0.5432 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4611 -0.8885 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8319 0.1503 -1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6688 -1.2198 0.0956 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9901 1.2178 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2406 1.4992 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4484 1.6596 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6696 0.6029 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0659 -0.7044 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2783 -0.4813 1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4321 0.5831 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7477 -2.5226 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1319 0.1889 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8445 1.0315 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0587 -0.1131 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8752 -1.3607 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1309 -1.5320 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6143 -1.9237 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6538 -0.8486 2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2987 0.9540 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 -0.7917 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2476 -1.4644 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3573 1.9699 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7168 1.2171 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7670 2.2705 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1943 1.8296 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5822 1.5326 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6467 1.9701 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5999 2.5404 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6573 1.6166 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3186 0.6615 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8078 -1.4374 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3678 0.4841 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2804 -0.9260 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6680 -1.1498 2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1336 -2.3453 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7673 -2.9996 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4107 -3.2470 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6697 0.8438 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2308 -0.8394 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6283 0.2659 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5073 0.1966 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2426 1.5145 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8832 1.7480 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 20 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-butan-2-yl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane
4.2 InChl
InChI=1S/C17H30O2/c1-6-14(4)17(5)10-18-16(19-11-17)15-8-7-12(2)9-13(15)3/h9,13-16H,6-8,10-11H2,1-5H3
4.3 InChlKey
DASQRZJTRKBKPP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)C1(COC(OC1)C2CCC(=CC2C)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
