3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
0.7914 -0.8974 -2.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0990 -0.5376 -0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6051 -0.3991 1.0077 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7217 2.8352 -0.3466 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0046 0.4171 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7241 -0.0750 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7711 -1.0714 -0.8143 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6222 0.5593 1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8768 1.7693 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4387 -0.1085 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6521 -0.8859 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2835 0.3489 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3326 -1.9498 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5953 0.5197 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6444 -1.7792 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2758 -0.5444 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2175 1.7988 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1833 -1.4518 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4073 0.0196 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5894 0.8876 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 -2.0998 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4118 1.0936 2.4417 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5092 -0.4167 2.3850 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7067 1.1376 2.0612 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6999 2.4305 0.0100 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9381 1.6646 -1.3792 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9583 2.3115 -0.0412 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1549 0.5807 0.7574 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7286 -0.2310 -0.7545 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5524 -1.0811 0.7890 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7578 1.1782 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8541 -2.9175 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0743 -1.4321 -2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1625 -2.6169 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0778 -1.1871 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0937 0.4803 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 33 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 35 1 0 0 0 0
3 36 1 0 0 0 0
4 17 3 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
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
2-amino-5-[2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-hydroxyethyl]benzonitrile
4.2 InChl
InChI=1S/C13H19N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,8,15H2,1-3H3/i1D3,2D3,3D3
4.3 InChlKey
YKKQAXQGZIBJFS-GQALSZNTSA-N
4.4 Canonical SMILES
CC(C)(C)NCC(C1=CC(=C(C=C1)N)C#N)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NCC(C1=CC(=C(C=C1)N)C#N)O
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
