3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
0.7133 1.7014 0.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1791 -1.6394 -0.1237 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.5599 -0.2893 -0.1346 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9594 -0.0086 0.5724 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7157 -0.4601 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1762 -1.6829 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4770 1.2578 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5860 0.4886 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9050 0.1430 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8971 -2.9820 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7396 -2.5288 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8986 1.4507 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4277 1.2809 -1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2380 1.4670 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8957 -0.7554 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5618 1.8927 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 -0.3298 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5525 0.9943 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9039 2.0955 0.5054 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6445 -0.7248 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3961 -3.6187 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9315 -2.8484 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9218 -3.5127 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1429 -2.4835 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7335 -3.5619 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7679 -2.2856 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5655 0.6603 0.2465 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9248 1.4266 1.7045 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3052 2.4134 0.2824 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4109 1.2262 -1.8232 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8720 2.2067 -1.8069 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9910 0.4428 -1.8519 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5026 2.1885 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6729 -1.7836 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8228 2.9219 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9898 -1.0267 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5832 1.3257 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 20 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
6 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
9 14 2 0 0 0 0
9 15 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 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
M ISO 7 19 2 27 2 28 2 29 2 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-1,5-dimethyl-2-phenylpyrazol-3-one
4.2 InChl
InChI=1S/C14H19N3O/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12/h5-10,15H,1-4H3/i1D3,2D3,10D
4.3 InChlKey
XOZLRRYPUKAKMU-SVMCCORHSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([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
