3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 75 0 1 0 0 0 0 0999 V2000
8.5099 -3.5570 -1.4710 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4965 -2.2985 0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6420 -4.1659 0.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8838 0.9728 0.9527 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1755 1.5401 0.4557 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3277 0.9724 -0.9039 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2831 -2.6809 0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6327 1.2765 -0.5297 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3980 2.3524 -0.8584 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1022 4.4705 -0.7523 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2721 2.1288 1.6776 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5479 1.7081 -0.3052 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6477 3.0373 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7519 1.9114 1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0936 1.3904 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3236 0.8736 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8073 1.3092 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9246 -0.2945 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0212 1.4430 1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6526 -0.1067 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7701 -1.5897 0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3450 1.2167 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0050 0.7602 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8759 0.8684 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1959 -1.2048 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9846 -2.4594 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3237 0.6203 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2831 1.6347 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7725 -0.6408 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1778 -0.9838 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2097 2.9792 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0699 -0.0331 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2635 -4.8209 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5340 3.3615 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2309 -3.9865 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8885 -2.5186 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5489 -4.9336 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8510 -4.3529 1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0495 3.8003 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7229 2.3932 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2402 1.6006 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9394 3.8277 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6462 3.4851 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5589 1.1202 2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2978 2.8433 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7835 2.0662 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0368 0.3642 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5070 0.7140 2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8834 1.7834 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3909 1.7119 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8036 0.8886 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2126 -1.8005 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9843 1.3160 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3565 0.4925 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7661 -1.0752 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0920 -1.4450 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1371 -0.1615 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1906 -5.0378 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7033 -4.8694 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7429 -5.5878 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2222 -2.2940 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4679 -1.9076 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9150 4.3394 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8489 -4.7025 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8464 -5.9728 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4577 -4.8742 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3719 -3.7081 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1547 -5.3798 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7737 -4.2684 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8522 -5.0934 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 33 1 0 0 0 0
2 30 1 0 0 0 0
2 36 1 0 0 0 0
3 35 1 0 0 0 0
3 70 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 17 2 0 0 0 0
6 23 1 0 0 0 0
7 21 1 0 0 0 0
7 26 2 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 32 1 0 0 0 0
9 34 2 0 0 0 0
10 39 3 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
19 50 1 0 0 0 0
20 25 2 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
23 24 2 0 0 0 0
23 54 1 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 31 2 0 0 0 0
29 30 1 0 0 0 0
29 56 1 0 0 0 0
30 32 2 0 0 0 0
31 34 1 0 0 0 0
31 39 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
34 63 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 38 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(2-hydroxy-2-methylpropoxy)-4-[6-[6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridin-3-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
4.2 InChl
InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3
4.3 InChlKey
XIIOFHFUYBLOLW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(COC1=CN2C(=C(C=N2)C#N)C(=C1)C3=CN=C(C=C3)N4CC5CC(C4)N5CC6=CN=C(C=C6)OC)O
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
