3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
2.9564 3.1371 -0.1491 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4495 0.0916 0.2301 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3150 -0.5190 0.3040 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1835 0.8371 -0.4281 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9060 -1.7943 0.4265 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4509 0.6247 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6481 0.1246 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5292 1.1001 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1178 -0.1558 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6455 -0.6910 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3509 1.0479 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5290 0.3629 1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5511 0.1407 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7663 -0.4614 1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4025 1.7639 1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5779 -0.3954 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 1.9882 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9982 -1.6798 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9344 -2.4961 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4331 0.9408 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8646 -3.9669 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3157 0.3907 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7564 2.0379 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4500 1.1669 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4329 -0.9290 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7422 -0.0595 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1180 -1.0332 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4019 -1.6014 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2915 1.0694 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7242 2.0728 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8840 1.3284 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0096 -0.1291 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2089 -0.8627 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0705 0.5554 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4448 -0.4431 2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4994 -1.5118 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 1.5485 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8520 2.7078 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9429 -1.9827 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2830 0.5363 -2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2071 0.3672 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7646 1.9791 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7560 -4.3697 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0101 -4.3017 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7696 -4.4001 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 16 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 20 1 0 0 0 0
5 19 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1'-(cyclopropylmethyl)-2,4-dimethylspiro[6H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-5-one
4.2 InChl
InChI=1S/C16H24N4O/c1-12-9-14-18(2)15(21)10-16(20(14)17-12)5-7-19(8-6-16)11-13-3-4-13/h9,13H,3-8,10-11H2,1-2H3
4.3 InChlKey
YFORSTHSXOVXLK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN2C(=C1)N(C(=O)CC23CCN(CC3)CC4CC4)C
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
