3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
-0.1395 2.2490 1.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0587 -0.2781 -0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3014 -2.3619 0.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9904 0.2554 0.1601 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0009 4.1264 -1.4005 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4994 1.2858 -0.2464 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0429 -0.8704 1.9711 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9990 -2.0268 -0.5285 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1348 -2.0909 1.7217 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2232 -2.2248 -0.8990 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7696 1.9004 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0748 0.5119 -1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0654 2.5083 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8023 -0.4075 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7864 1.5818 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2665 2.7867 -1.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3378 1.8409 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0405 -0.5227 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0820 -0.9447 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0753 -1.7130 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4338 -0.7993 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7262 1.0683 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6188 -1.4760 -1.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0758 -1.6227 2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6854 -0.0625 -2.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8007 0.4945 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8614 1.4282 1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0103 0.2806 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0711 1.2146 2.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1454 0.6405 1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1328 -1.6890 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4322 -3.6652 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2045 -1.4177 -1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7170 0.6338 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1799 -0.0057 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8819 3.4605 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7556 2.7280 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1344 -0.6955 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0847 -1.3280 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7543 2.0357 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2314 1.4803 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6316 2.4056 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 2.8688 -2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7900 4.1160 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2795 4.7242 -2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5088 0.9890 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8320 -2.5789 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2267 -1.6160 -2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0480 -1.8842 3.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2800 0.0515 -3.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4191 0.9419 -2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7704 -0.6001 -2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7025 0.2123 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0756 1.8768 2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1778 1.4947 3.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0851 0.4772 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4080 -3.8901 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6590 -4.1995 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4142 -3.9985 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1994 -1.7158 -2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9893 -0.3495 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1931 -1.6066 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 28 1 0 0 0 0
2 31 1 0 0 0 0
3 31 2 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
5 16 1 0 0 0 0
5 44 1 0 0 0 0
5 45 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
6 46 1 0 0 0 0
7 18 2 0 0 0 0
7 24 1 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
8 47 1 0 0 0 0
9 20 1 0 0 0 0
9 24 2 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
4.2 InChl
InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)
4.3 InChlKey
PWPNYABQEOGNNC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CNC2=C1C(=NC=N2)N3CCC(CC3)(CN)C(=O)NC4=CC(=CC=C4)OC(=O)N(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
