3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
-1.1891 0.7988 -1.9832 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3313 0.3645 -0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4829 0.3951 0.7594 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4013 -2.9075 -0.2395 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0281 1.0825 -0.5939 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9335 0.1707 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1924 -0.5074 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4302 0.8928 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6056 0.0658 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1873 -1.9224 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0166 -0.3682 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1882 1.9791 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3611 -0.5429 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5325 1.8046 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1190 0.5436 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9357 -1.8490 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3151 2.1306 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7715 0.3805 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6612 -0.8736 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8455 -0.5424 1.7295 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5778 1.3403 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0333 0.1365 -0.2865 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.6167 1.0676 1.1641 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2671 -0.5680 1.3208 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4836 -1.9289 -0.9383 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2056 -2.3989 0.1967 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8953 -2.5572 0.6617 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4350 -1.2161 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7452 2.9672 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1355 0.8861 -2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1112 2.6599 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0116 1.1993 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9403 -0.5033 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 30 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 32 1 0 0 0 0
3 33 1 0 0 0 0
4 16 3 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
M ISO 7 20 2 22 2 23 2 24 2 25 2 26 2 27 2
4. 国际命名与标识
4.1 IUPAC Name
2-amino-5-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-1-hydroxyethyl]benzonitrile
4.2 InChl
InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3/i1D3,2D3,8D
4.3 InChlKey
BUXRLJCGHZZYNE-UNAVHCQLSA-N
4.4 Canonical SMILES
CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([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
