3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
2.8234 -0.6676 -0.1291 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0731 1.5736 0.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9950 -1.9904 -0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6898 0.0344 0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0105 0.7248 -0.4125 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7131 0.9582 0.0440 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0231 0.9602 0.3378 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3885 2.0467 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1890 -0.4399 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8927 2.1308 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2369 -0.2400 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2031 -0.8611 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3631 0.6215 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3284 -1.0792 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3959 -0.2881 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5011 -2.3538 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4293 -0.3844 1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0568 -0.0597 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7630 -0.6859 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1730 2.1797 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0790 2.8419 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5771 -1.3465 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2793 -0.5581 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6699 2.1576 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4733 3.0181 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3372 -2.1140 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5445 -2.5831 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8560 -2.9349 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2925 -2.7085 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3760 -0.7790 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6263 -0.7313 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4971 0.7002 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1003 -0.3945 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0864 1.0156 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7011 -0.1935 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9353 -2.2380 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 19 1 0 0 0 0
3 36 1 0 0 0 0
4 19 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 15 2 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 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
11 14 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
4.2 InChl
InChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)14-4-5-15-8(7-14)6-9(13-15)10(16)17/h6H,4-5,7H2,1-3H3,(H,16,17)
4.3 InChlKey
QIUBDRRELVWSKR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCN2C(=CC(=N2)C(=O)O)C1
4.5 lsomeric SMILES
-
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
