3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
-2.9899 -2.0255 -1.7288 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9888 -2.0256 1.7289 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 -0.4744 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4714 -0.4742 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1942 0.2717 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1947 0.2722 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 -0.4254 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1946 1.6667 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1944 1.6671 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 2.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7459 0.4099 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3969 -1.3913 1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7466 0.4096 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3975 -1.3912 -1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 3.8558 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7779 -1.3549 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7774 -1.3549 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 -1.5123 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1010 2.2462 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1015 2.2468 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6617 1.0437 1.4625 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6422 -0.2107 0.7008 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9335 1.0518 -0.2978 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1781 -0.8029 2.5313 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3429 -1.9213 1.7984 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6191 -2.1585 1.5408 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6627 1.0439 -1.4615 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6426 -0.2113 -0.7004 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9343 1.0510 0.2988 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1793 -0.8027 -2.5314 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3435 -1.9214 -1.7980 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6196 -2.1582 -1.5412 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9477 4.2518 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7927 4.2522 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1521 4.2309 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 3 0 0 0 0
2 17 3 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 16 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
7 18 1 0 0 0 0
8 10 2 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
10 15 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
M ISO 8 21 2 22 2 23 2 24 2 25 2 26 2 27 2 28 2
M ISO 4 29 2 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-methylphenyl]-3,3,3-trideuterio-2-(trideuteriomethyl)propanenitrile
4.2 InChl
InChI=1S/C15H18N2/c1-11-6-12(14(2,3)9-16)8-13(7-11)15(4,5)10-17/h6-8H,1-5H3/i2D3,3D3,4D3,5D3
4.3 InChlKey
SJECEXNMZXMXNE-QWSXYEKLSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1)C(C)(C)C#N)C(C)(C)C#N
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C#N)(C1=CC(=CC(=C1)C)C(C#N)(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
