3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
4.6124 -1.2588 -0.6922 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3061 -2.4555 0.3912 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7060 -0.7392 0.3112 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7582 -1.2992 0.4235 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3914 -0.2308 0.9371 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4106 0.6044 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3598 -1.6395 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5540 1.5541 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0271 0.9941 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2596 2.8936 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3215 2.3337 -1.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 -1.2871 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0206 1.1677 2.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1906 0.0002 -2.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1781 3.2834 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4913 -1.9818 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0795 -0.3807 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6873 -1.3137 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5693 -0.2447 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1772 -2.6797 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3616 -1.5466 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3641 3.6464 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6640 2.6487 -2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2466 0.5949 2.9535 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9415 0.5782 2.3883 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2433 2.0484 3.0465 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4075 0.3094 -3.1785 H 1 0 0 0 0 0 0 0 0 0 0 0
0.1254 -1.0149 -2.0628 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2408 -0.0464 -2.6205 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4079 4.3262 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1108 -2.8615 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7641 -0.0472 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2649 0.4789 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5217 -1.5641 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2920 0.5252 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 12 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
5 19 2 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 17 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
M ISO 6 24 2 25 2 26 2 27 2 28 2 29 2
4. 国际命名与标识
4.1 IUPAC Name
N-[2,6-bis(trideuteriomethyl)phenyl]-2-chloro-N-(pyrazol-1-ylmethyl)acetamide
4.2 InChl
InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3/i1D3,2D3
4.3 InChlKey
STEPQTYSZVCJPV-WFGJKAKNSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl
4.5 lsomeric SMILES
[2H]C([2H])([2H])C1=C(C(=CC=C1)C([2H])([2H])[2H])N(CN2C=CC=N2)C(=O)CCl
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
