3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
0.6350 -2.0085 0.3335 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3248 1.4319 0.0414 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.2846 0.1801 0.2142 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1628 -0.7793 -0.1852 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6809 1.2032 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0049 -0.0946 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7172 -0.7962 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6774 -0.0369 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 2.3306 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1216 2.5441 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3022 -0.5172 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2783 -1.9849 -1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2551 -1.2303 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4837 0.9406 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6258 -1.4441 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8544 0.7269 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4256 -0.4654 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6159 1.9775 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7358 2.9559 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 2.9557 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0878 3.4955 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4077 2.5366 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1902 2.5219 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1590 0.3902 1.2948 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2163 -0.3916 0.1086 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4426 -1.3549 1.3893 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2779 -2.0506 -1.4532 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5558 -1.9757 -1.8340 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1114 -2.8805 -0.4032 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6733 -2.0039 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0735 1.8657 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0720 -2.3698 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4761 1.4849 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4928 -0.6321 -0.3395 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 10 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 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
17 34 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
4-[bis(trideuteriomethyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
4.2 InChl
InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3/i2D3,3D3
4.3 InChlKey
RMMXTBMQSGEXHJ-XERRXZQWSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(C1=C(N(N(C1=O)C2=CC=CC=C2)C)C)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
