3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
-0.0615 3.9335 -0.7308 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.5414 0.0854 0.9962 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9407 -0.4904 -2.9518 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5372 -1.3648 0.9484 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8772 0.7890 2.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2885 -1.5000 -0.9356 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2940 0.0894 -0.1394 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 0.0171 1.2207 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1457 -0.1533 1.4788 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6693 -1.1914 -0.5009 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1402 -0.6333 -0.3728 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0284 0.6791 -0.5354 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7525 -1.3533 0.4456 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0518 -2.5600 1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8606 -3.9081 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6697 -3.9524 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2665 -2.8308 -1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6191 -0.2241 -0.2407 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3216 -0.8696 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1659 0.5119 -1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8113 1.0783 -1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2865 -0.9382 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0247 0.0635 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7283 -1.2867 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8568 -0.6635 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 -0.4163 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6685 0.8312 1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 0.7563 1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6682 0.9319 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7118 1.6057 2.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8234 1.4482 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5048 1.7002 -1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8149 2.7327 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4963 2.9847 -0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6514 3.5009 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2449 0.5972 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2973 -0.5136 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1006 -2.4962 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4527 -2.5198 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1832 -4.7118 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7988 -4.0735 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5309 -4.9200 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7370 -3.8628 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2493 -2.9998 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 -2.8454 -2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9684 0.5060 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1280 -1.8275 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3439 -1.0376 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0317 -0.1859 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8645 1.2924 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1512 1.2081 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9348 2.0447 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6742 -1.9037 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9286 -1.6597 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5046 -0.7120 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0095 1.2605 2.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5303 0.9525 2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3037 2.0785 3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1198 2.4010 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6072 1.3020 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7096 3.1517 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1466 0.0226 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6600 4.5007 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7436 0.1398 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2855 1.6865 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7106 0.2564 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 12 1 0 0 0 0
2 36 1 0 0 0 0
3 26 2 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
6 26 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 28 1 0 0 0 0
9 22 2 0 0 0 0
10 18 1 0 0 0 0
10 54 1 0 0 0 0
10 55 1 0 0 0 0
11 23 2 0 0 0 0
11 25 1 0 0 0 0
12 31 1 0 0 0 0
12 62 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 24 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
24 53 1 0 0 0 0
26 29 1 0 0 0 0
27 28 2 0 0 0 0
27 30 1 0 0 0 0
28 56 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 33 1 0 0 0 0
32 34 2 0 0 0 0
32 60 1 0 0 0 0
33 35 2 0 0 0 0
33 61 1 0 0 0 0
34 35 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
4.2 InChl
InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3/t17-,21-/m0/s1
4.3 InChlKey
GOFXWTVKPWJNGD-UWJYYQICSA-N
4.4 Canonical SMILES
CC1=CN2C(=CC(=N2)C3CCCCN3C(=O)C4=C(C=CC(=C4)Cl)NS(=O)(=O)C)N=C1N5CCC(C5)N
4.5 lsomeric SMILES
CC1=CN2C(=CC(=N2)[C@@H]3CCCCN3C(=O)C4=C(C=CC(=C4)Cl)NS(=O)(=O)C)N=C1N5CC[C@@H](C5)N
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
