3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 82 0 0 0 0 0 0 0999 V2000
8.6307 2.3693 2.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7870 -0.2652 -2.0136 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 4.0623 0.6016 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0157 -3.7698 -0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3476 -3.9269 -0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7759 1.5705 -0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7287 1.6870 -1.3394 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8739 3.6274 1.8548 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1633 -4.9310 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7354 -6.3216 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0519 -4.9364 1.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9767 -7.0142 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0733 -6.4087 2.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5752 -2.5255 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7214 -1.8167 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7066 -1.9736 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7735 -2.7366 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6046 -0.4821 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8066 -0.6441 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3281 0.0906 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1115 -0.0210 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8029 0.3119 -1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9693 1.8210 -1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2067 1.7282 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3851 2.4715 1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6255 1.1794 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2388 -0.7946 -1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2413 1.3529 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0267 1.4736 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2484 2.2005 2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4958 -0.1945 -1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4982 1.9531 -0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8077 2.5796 -1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6824 2.6973 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8994 2.1369 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1022 3.5214 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6234 2.3149 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1069 3.0407 2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6348 1.3104 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7984 3.2621 3.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7907 -4.8050 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0260 -6.8841 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6351 -6.3135 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7729 -4.4289 2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9796 -4.4282 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9815 -6.7764 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8884 -8.1018 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0583 -6.8418 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1541 -6.5664 3.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5611 -2.5630 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8348 -2.5946 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2276 1.1002 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4649 1.3983 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8859 2.8953 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5193 1.0153 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4082 2.7420 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5090 3.5191 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3376 2.3207 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1837 -1.8617 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3987 1.9911 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9223 0.4389 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0879 1.6489 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0000 2.9116 3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0838 1.1908 2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3658 -0.8069 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5864 3.0232 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9071 2.0868 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3807 3.5527 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3437 2.2282 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5960 1.8432 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5109 4.1734 2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1181 1.2242 -2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7886 0.2931 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6166 1.7500 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1916 2.8735 4.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7715 2.7611 3.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9671 4.3310 3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 30 1 0 0 0 0
2 22 2 0 0 0 0
3 36 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 17 2 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 22 1 0 0 0 0
7 33 1 0 0 0 0
7 67 1 0 0 0 0
8 36 1 0 0 0 0
8 38 1 0 0 0 0
8 71 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 41 1 0 0 0 0
10 12 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 13 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 52 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
23 26 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 29 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 30 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 31 2 0 0 0 0
26 32 1 0 0 0 0
27 31 1 0 0 0 0
27 59 1 0 0 0 0
28 32 2 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
33 34 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 39 1 0 0 0 0
37 38 2 0 0 0 0
37 70 1 0 0 0 0
38 40 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]indazole-4-carboxamide
4.2 InChl
InChI=1S/C32H37N5O3/c1-21-15-22(2)35-32(39)28(21)18-33-31(38)27-16-25(17-30-29(27)19-34-37(30)26-5-3-4-6-26)24-9-7-23(8-10-24)20-36-11-13-40-14-12-36/h7-10,15-17,19,26H,3-6,11-14,18,20H2,1-2H3,(H,33,38)(H,35,39)
4.3 InChlKey
ZOIBZSZLMJDVDQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=O)N1)CNC(=O)C2=C3C=NN(C3=CC(=C2)C4=CC=C(C=C4)CN5CCOCC5)C6CCCC6)C
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
