3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-4.8187 -0.1581 -0.1644 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3472 -1.7200 0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8387 -3.1153 0.8842 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8659 1.0968 -0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8994 2.4391 0.1698 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4138 3.4084 0.3508 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2628 -0.2495 -0.2452 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0047 0.1907 -0.1680 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4823 -1.0047 0.2196 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9616 -1.2809 -0.3386 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6631 -2.2931 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8630 -3.5878 -1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6309 -1.8943 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5362 -4.1178 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2132 1.0589 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9734 2.1943 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3062 2.3108 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1973 0.7351 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1418 1.5048 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6139 0.4812 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4921 1.9006 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0665 3.4462 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1604 -0.7235 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4801 1.4601 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2933 -0.0290 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8468 1.2081 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7535 -0.3348 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9838 -2.9263 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0336 -1.0108 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8065 -1.8710 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6705 -2.4986 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4295 -4.3405 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9324 -3.4104 -1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5520 -2.0963 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0673 -1.1750 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4543 -4.4367 0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8979 -5.0032 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6490 -3.5005 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0565 2.1683 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6126 3.4074 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8932 2.8944 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6312 4.4292 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4125 -1.2401 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1166 2.4247 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5325 1.9633 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3064 0.3729 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9534 -1.3442 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1295 -0.2750 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2081 -3.6138 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6749 -2.7485 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4978 -3.4014 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 23 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
3 38 1 0 0 0 0
4 15 2 0 0 0 0
4 17 1 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
5 40 1 0 0 0 0
6 16 2 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 43 1 0 0 0 0
8 19 2 0 0 0 0
9 23 1 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
16 39 1 0 0 0 0
17 22 2 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-(2-methoxy-6-methylpyridin-3-yl)-1H-pyrazol-3-yl]-6-[(3R)-piperidin-3-yl]oxypyrazin-2-amine
4.2 InChl
InChI=1S/C19H23N7O2/c1-12-5-6-14(19(22-12)27-2)15-8-16(26-25-15)23-17-10-21-11-18(24-17)28-13-4-3-7-20-9-13/h5-6,8,10-11,13,20H,3-4,7,9H2,1-2H3,(H2,23,24,25,26)/t13-/m1/s1
4.3 InChlKey
LAEFIEWPUJMANC-CYBMUJFWSA-N
4.4 Canonical SMILES
CC1=NC(=C(C=C1)C2=CC(=NN2)NC3=CN=CC(=N3)OC4CCCNC4)OC
4.5 lsomeric SMILES
CC1=NC(=C(C=C1)C2=CC(=NN2)NC3=CN=CC(=N3)O[C@@H]4CCCNC4)OC
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
