3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
0.7087 -4.8023 -0.4102 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3616 2.8383 -1.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2691 1.2692 -0.2420 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8596 2.4069 1.3640 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1743 0.1285 0.1992 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8850 1.1013 1.0889 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1959 0.3184 0.8822 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6650 0.0799 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4274 0.3257 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6439 1.4515 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 -0.9696 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2339 2.0022 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8105 -1.6748 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4457 -1.4494 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1283 1.7476 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9076 0.7672 -0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1376 -2.8593 1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7729 -2.6339 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 0.6889 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 2.4987 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1189 -3.3389 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 1.4560 0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1647 -0.1588 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3082 -1.1934 -1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6707 0.8196 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9752 0.8312 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8651 -0.9085 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3963 -0.5720 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4765 0.5861 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7018 1.4373 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9807 2.4316 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8190 -1.3111 2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9551 -0.9328 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5908 0.1878 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3676 -3.3981 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7682 -2.9971 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0098 3.2536 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0897 -0.3008 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0805 -0.7820 -2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3248 -1.5986 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 -2.0246 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 12 2 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 20 2 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 23 1 0 0 0 0
5 38 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
14 18 2 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 35 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
20 37 1 0 0 0 0
23 24 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
4.2 InChl
InChI=1S/C18H17ClN4O/c1-11-15-9-13(10-20-17(15)22-21-11)18(24)23-8-2-3-16(23)12-4-6-14(19)7-5-12/h4-7,9-10,16H,2-3,8H2,1H3,(H,20,21,22)/t16-/m0/s1
4.3 InChlKey
ODRITQGYYWHQGM-INIZCTEOSA-N
4.4 Canonical SMILES
CC1=C2C=C(C=NC2=NN1)C(=O)N3CCCC3C4=CC=C(C=C4)Cl
4.5 lsomeric SMILES
CC1=C2C=C(C=NC2=NN1)C(=O)N3CCC[C@H]3C4=CC=C(C=C4)Cl
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
