3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-0.0003 1.9779 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5113 0.6450 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5115 0.6451 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2080 -0.0834 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 -0.0834 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.6139 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2080 -1.4784 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 -1.4782 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3462 0.3553 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3468 0.3532 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3477 0.3530 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3454 0.3556 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.1757 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3603 1.7290 -0.0145 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3368 1.7280 -0.0019 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1356 -2.0440 0.0021 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1357 -2.0438 0.0006 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6560 -0.6937 1.3166 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2531 0.9697 1.2701 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7746 0.5864 2.1662 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6589 -0.6954 -1.3131 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7748 0.5792 -2.1676 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2526 0.9694 -1.2728 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6627 -0.6948 -1.3104 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2513 0.9722 -1.2728 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7751 0.5756 -2.1673 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2490 0.9747 1.2741 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7712 0.5803 2.1668 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6601 -0.6921 1.3143 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0001 -3.2618 0.0025 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6389 2.2872 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 31 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
7 13 2 0 0 0 0
7 16 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
M ISO 8 14 2 15 2 16 2 17 2 18 2 19 2 20 2 21 2
M ISO 8 22 2 23 2 24 2 25 2 26 2 27 2 28 2 29 2
M ISO 1 30 2
4. 国际命名与标识
4.1 IUPAC Name
3,4,5-trideuterio-2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenol
4.2 InChl
InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3/i1D3,2D3,3D3,4D3,5D,6D,7D,8D,9D
4.3 InChlKey
OLBCVFGFOZPWHH-ACWNEFEHSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])O)C([2H])(C([2H])([2H])[2H])C([2H])([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
