3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
0.9498 1.3344 -1.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7994 -0.6425 -0.2184 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3945 -1.5232 0.6394 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 -1.1243 -0.7343 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7389 0.8155 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5568 -2.5563 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4164 0.5383 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6565 -0.2759 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5185 0.8811 1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2835 2.1477 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6922 -0.3263 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6450 -2.5747 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8146 -0.2072 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5741 0.4362 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8905 0.5739 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6498 1.2173 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8082 1.2862 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4318 -1.0920 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4130 -3.2916 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4566 -2.8044 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6266 1.4690 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3701 1.3778 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4298 -0.0834 2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2473 2.3883 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5991 2.9754 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4383 2.1261 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5106 -0.7226 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6827 -1.1623 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7299 0.0312 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8719 -3.4606 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8905 -0.7592 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6983 0.3899 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7926 0.6270 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5880 1.7681 2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6462 1.8934 0.8977 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 4 1 0 0 0 0
2 7 1 0 0 0 0
3 12 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2-dimethyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
4.2 InChl
InChI=1S/C14H18N2O/c1-14(2,3)13(17)16-12(9-10-15-16)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-/m0/s1
4.3 InChlKey
NJQVSLWJBLPTMD-LBPRGKRZSA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)N1C(CC=N1)C2=CC=CC=C2
4.5 lsomeric SMILES
CC(C)(C)C(=O)N1[C@@H](CC=N1)C2=CC=CC=C2
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
