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
0.5137 -2.1258 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5920 3.2770 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2475 -1.3529 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 -0.3163 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0833 -0.3484 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2837 0.1360 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2401 -0.7894 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1660 -2.2410 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5906 -0.5913 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2598 -2.2974 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1309 -1.1937 1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6844 0.8988 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0247 -1.1778 -1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3629 1.0180 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0040 1.5025 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3192 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9670 3.6583 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3178 -2.9308 1.2614 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0937 -1.6297 2.1701 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0671 -2.8591 1.3582 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7347 0.0139 -0.8999 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7237 0.0293 0.8979 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4260 -1.3041 0.0193 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1899 -2.8771 -1.2615 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1841 -1.7269 -2.1543 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4463 -3.0267 -1.2133 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9303 -0.6626 2.1596 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5923 -2.1447 1.2655 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2009 -1.4303 1.1910 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5800 1.5168 0.8981 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5698 1.5231 -0.8960 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7258 0.5514 -0.0121 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6749 -0.6799 -2.1743 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5812 -2.1759 -1.2321 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1063 -1.3280 -1.3666 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3805 1.3705 -0.0008 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7594 2.2793 -0.0009 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4957 -2.4081 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9958 4.7531 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4780 3.3296 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4785 3.3299 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 38 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 7 2 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 15 2 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
M ISO 8 18 2 19 2 20 2 21 2 22 2 23 2 24 2 25 2
M ISO 8 26 2 27 2 28 2 29 2 30 2 31 2 32 2 33 2
M ISO 4 34 2 35 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
3,5-dideuterio-2,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-4-methoxyphenol
4.2 InChl
InChI=1S/C15H24O2/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6/h8-9,16H,1-7H3/i1D3,2D3,3D3,4D3,5D3,6D3,8D,9D
4.3 InChlKey
SLUKQUGVTITNSY-GPSKCXNOSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)OC
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1OC)[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
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
