3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-5.6785 0.1872 -0.5216 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8803 2.0669 0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0657 1.1899 1.6697 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0649 -1.0129 0.4234 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4110 0.4066 -0.1885 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1902 -0.7235 0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6306 -2.6482 0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9388 -2.9729 -0.1590 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8118 2.9366 0.3587 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3049 0.2722 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2656 -1.7619 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2066 1.1384 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1685 -0.8947 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1774 -1.5277 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6756 0.9765 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 -3.0201 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4273 -1.2756 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5678 -3.5055 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6623 -0.7189 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0090 0.7014 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5466 -1.8054 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8998 0.6823 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5881 0.2636 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8500 0.2126 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6040 1.6063 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4440 1.1540 -1.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6726 2.5160 -1.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3421 3.3580 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7904 2.1988 2.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3749 0.8121 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7899 0.0863 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7953 -2.0653 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0415 -2.6669 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6866 1.4185 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4668 2.0619 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1042 -1.4226 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6867 -0.6926 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5042 -3.6654 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7905 -4.5625 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0048 1.7976 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6150 -1.8022 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5889 -0.8287 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6132 0.6249 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9834 0.6426 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8817 -0.8822 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8747 0.5921 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4090 0.5378 -2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6943 0.4765 -2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0954 2.9063 -2.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5005 4.4287 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3696 1.7111 3.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0472 2.9100 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7076 2.7139 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 15 2 0 0 0 0
3 25 1 0 0 0 0
3 29 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 14 2 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 21 2 0 0 0 0
9 25 1 0 0 0 0
9 28 2 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl 4-[3-(2-methoxypyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
4.2 InChl
InChI=1S/C20H24N6O3/c1-14(2)29-20(27)25-11-9-24(10-12-25)17-6-8-26-18(23-17)16(13-22-26)15-5-4-7-21-19(15)28-3/h4-8,13-14H,9-12H2,1-3H3
4.3 InChlKey
GOOYSJIWTIHOGW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC(=O)N1CCN(CC1)C2=NC3=C(C=NN3C=C2)C4=C(N=CC=C4)OC
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
