3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 0 0 0 0 0 0999 V2000
0.2793 0.0861 1.1091 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8498 -0.3625 -0.8719 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7555 -0.4973 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6142 0.1635 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1053 0.1992 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3010 -0.5821 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2426 -0.4474 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9955 -0.0100 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 1.1320 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9951 1.0141 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8706 -1.3865 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5740 -1.2685 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5813 -0.2452 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5725 0.2348 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0628 2.4784 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7619 2.2344 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4809 -2.7431 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8468 -1.5444 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5096 -0.5085 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4953 1.2058 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8529 0.2037 1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0130 1.2517 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3570 0.1921 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0585 -0.6193 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3904 -1.6082 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3206 -1.5088 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0256 -0.3926 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0222 -2.1558 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3720 -0.2402 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5367 1.2934 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8320 0.1647 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6878 3.1416 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0901 2.4390 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8934 2.9264 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5572 2.4324 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1585 3.1413 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2061 2.1015 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7959 -3.5336 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3828 -2.8149 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7426 -2.9441 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3029 0.4947 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 13 1 0 0 0 0
2 41 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hexoxy-2,3,6-trimethylphenol
4.2 InChl
InChI=1S/C15H24O2/c1-5-6-7-8-9-17-14-10-11(2)15(16)13(4)12(14)3/h10,16H,5-9H2,1-4H3
4.3 InChlKey
ATMNQRRJNBCQJO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCOC1=C(C(=C(C(=C1)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
