3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 0 0 0 0 0 0999 V2000
2.4825 0.3122 -3.0176 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9597 -1.6221 -0.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9625 -1.8344 0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7330 -1.0991 0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8512 -0.6820 -0.9452 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6002 -2.5743 1.1024 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0963 3.7270 1.1268 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0119 -1.4047 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1102 -2.4466 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6132 -0.0333 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8422 -1.2559 -2.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2429 -2.4513 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7057 -0.1484 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2790 -1.4526 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1171 -0.4392 -2.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7908 -1.9466 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7170 -2.6370 1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1872 -0.1175 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 -0.8166 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7170 -3.3720 3.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1551 1.2259 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5447 0.5587 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9463 0.9440 1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5745 1.4795 -0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7421 2.3493 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5387 1.3517 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3776 2.2500 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0058 2.7857 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7308 3.5657 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4917 2.6127 1.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4073 3.1710 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5627 -2.2193 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6899 -3.4570 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0603 0.4154 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1532 0.6677 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2408 -0.7907 -3.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1549 -2.2417 -2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0531 -3.0952 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9176 -2.8638 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2997 -0.5083 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1251 0.8417 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7972 -1.8403 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6448 -0.0040 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8321 -0.8223 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9879 -2.9416 3.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4607 -4.4244 2.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6998 -3.3357 3.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9268 0.2345 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2629 1.1897 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4513 2.3046 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8699 0.4996 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6901 2.5502 2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0286 3.5028 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4211 4.4728 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7813 2.7644 2.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7429 4.1880 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 19 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 17 2 0 0 0 0
7 29 2 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 2 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 27 1 0 0 0 0
23 48 1 0 0 0 0
24 28 2 0 0 0 0
24 49 1 0 0 0 0
25 29 1 0 0 0 0
25 50 1 0 0 0 0
26 30 2 0 0 0 0
26 51 1 0 0 0 0
27 31 2 0 0 0 0
27 52 1 0 0 0 0
28 31 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1'-benzoyl-2-methyl-4-(pyridin-4-ylmethyl)spiro[6H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-5-one
4.2 InChl
InChI=1S/C24H25N5O2/c1-18-15-21-28(17-19-7-11-25-12-8-19)22(30)16-24(29(21)26-18)9-13-27(14-10-24)23(31)20-5-3-2-4-6-20/h2-8,11-12,15H,9-10,13-14,16-17H2,1H3
4.3 InChlKey
CDKYJFSTUFWALE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN2C(=C1)N(C(=O)CC23CCN(CC3)C(=O)C4=CC=CC=C4)CC5=CC=NC=C5
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
