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
-0.6004 2.0315 -0.3761 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3246 -1.4092 -0.0519 N 0 0 1 0 0 0 0 0 0 0 0 0
0.2979 -0.1643 -0.2279 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1451 0.8291 0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6812 -1.1663 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9922 0.1333 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6948 0.8210 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6908 0.0414 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6357 -2.2831 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1204 -2.5314 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2764 0.5692 -0.7715 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.4377 1.7074 1.2590 C 1 0 0 0 0 0 0 0 0 0 0 0
2.2777 1.2249 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4747 -0.9397 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6486 1.4273 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8455 -0.7372 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4326 0.4462 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7516 -2.9092 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6266 -1.9195 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2699 -2.9102 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1910 -2.5196 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4004 -2.5273 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1011 -3.4772 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7709 1.5069 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0085 -0.0792 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9483 0.0847 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9252 2.6266 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5252 1.9926 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1024 1.1982 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7086 1.9990 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0513 -1.8575 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1072 2.3459 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4549 -1.4972 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4999 0.6040 0.3780 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 2 11 13 12 13
4. 国际命名与标识
4.1 IUPAC Name
4-[di((113C)methyl)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/i2+1,3+1
4.3 InChlKey
RMMXTBMQSGEXHJ-SUEIGJEOSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C
4.5 lsomeric SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N([13CH3])[13CH3]
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
