3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-5.0640 0.2468 -0.9264 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1113 2.5231 1.6136 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0138 0.3207 0.1756 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1107 1.4084 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3412 1.6720 -0.0737 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2476 0.7087 -0.3121 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7225 -1.2379 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1957 -2.5254 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8684 -2.4571 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4017 1.3708 -0.6026 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5828 0.7995 -1.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3569 2.1318 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2939 -0.1470 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2509 0.4451 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0382 1.7025 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2705 0.9862 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4915 -0.4039 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7884 -0.5525 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6269 -1.7452 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0704 -2.7058 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8754 -2.5409 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2281 -0.9000 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1930 -2.6439 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0012 -3.0460 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7821 -2.9299 1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9814 -2.5434 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1918 2.0384 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4214 1.5807 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0445 -0.0611 -2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2138 3.1453 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5751 2.1978 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2807 -0.5583 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5870 0.5116 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 -0.1115 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8101 -1.1906 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6153 -1.4218 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1640 0.9864 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0996 -3.1171 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7587 -3.5407 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9339 -2.1798 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9399 -2.9454 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3188 -1.8961 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5602 -3.3763 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 2 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
3 34 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 16 2 0 0 0 0
6 18 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 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 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 14 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
12 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3R)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
4.2 InChl
InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m1/s1
4.3 InChlKey
CXEXTVGTDZRKJS-LLVKDONJSA-N
4.4 Canonical SMILES
CC(C)C1=CC(=NN1)C(=O)N2CCC(C2)NC(=O)C3CC3
4.5 lsomeric SMILES
CC(C)C1=CC(=NN1)C(=O)N2CC[C@H](C2)NC(=O)C3CC3
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
