3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
0.6094 -2.2409 -0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6443 1.2257 -0.1085 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.0864 0.0309 -0.1909 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2443 -1.2317 0.3350 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9691 0.8815 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1618 -0.4459 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 -1.0371 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4949 -0.0338 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3187 2.3053 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0169 1.9270 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1798 -1.1952 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1962 1.0639 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5964 -0.8301 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5661 -1.2589 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5823 1.0004 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2673 -0.1611 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7398 2.3487 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8785 2.1864 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5860 3.2719 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4232 2.2430 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8359 1.5886 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5931 2.8075 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0672 -2.2297 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6752 -2.0592 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6974 1.9724 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6344 -0.2463 -0.9189 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2131 -1.7228 -0.1403 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0426 -0.2580 0.8244 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1007 -2.1606 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1279 1.8519 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3466 -0.2107 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 23 1 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
12 15 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
M ISO 3 26 2 27 2 28 2
4. 国际命名与标识
4.1 IUPAC Name
1,5-dimethyl-2-phenyl-4-(trideuteriomethylamino)pyrazol-3-one
4.2 InChl
InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3/i2D3
4.3 InChlKey
JILCEWWZTBBOFS-BMSJAHLVSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC
4.5 lsomeric SMILES
[2H]C([2H])([2H])NC1=C(N(N(C1=O)C2=CC=CC=C2)C)C
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
