3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
3.8850 -0.3842 2.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9485 -3.3406 -0.3442 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0562 -2.0787 0.2087 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9109 1.1785 -0.1245 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1281 1.6584 -1.3637 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0253 1.7690 -1.2693 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8821 2.0733 0.7587 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7238 -1.5007 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9766 -2.8048 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6619 -0.3915 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6390 -1.0922 -1.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5996 -1.7501 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1232 -3.1863 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4411 -0.8188 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6203 -0.0526 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5407 -0.5953 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0183 0.1490 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3368 0.9022 -2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4239 -2.2888 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6103 1.7737 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3322 -1.1636 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9981 2.2738 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7933 2.8973 1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6454 -0.2970 -0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8679 -0.9771 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5145 0.7551 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7385 0.0864 1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0641 0.9669 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8358 2.5293 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5438 3.7093 -1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5180 -2.6719 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6848 -3.6373 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1280 0.5261 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1875 -0.1281 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1978 -1.9691 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0328 -0.7395 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9780 -1.9508 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2340 -2.6326 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2942 -3.4438 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6499 -4.0737 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1758 -0.0146 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0438 -0.9769 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3179 1.0825 -3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7760 0.9858 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5556 2.6107 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5817 1.4786 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9434 3.1193 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8165 2.5326 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3159 3.3096 2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6147 3.7135 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2347 -0.4315 -1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6121 -1.6615 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1495 0.2230 2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8347 1.9244 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8330 4.4488 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2185 3.4235 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1409 4.1867 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 19 2 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
4 20 1 0 0 0 0
5 18 2 0 0 0 0
6 26 1 0 0 0 0
6 29 1 0 0 0 0
6 54 1 0 0 0 0
7 28 1 0 0 0 0
7 29 2 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
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
29 30 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1'-(2-methyl-3H-benzimidazole-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
4.2 InChl
InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)
4.3 InChlKey
BDXXSFOJPYSYOC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=C(N1)C=C(C=C2)C(=O)N3CCC4(CC3)CC5=C(C(=O)C4)N(N=C5)C(C)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
