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
3.0476 -0.2373 1.6347 F 0 0 0 0 0 0 0 0 0 0 0 0
7.0449 -2.4301 0.3725 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2963 0.9161 -2.0782 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0730 0.8346 0.8792 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3653 2.1110 2.2463 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1871 1.6685 0.1145 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0139 -0.9566 2.0918 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1751 -1.9470 -1.1749 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6474 -2.4765 1.1175 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0840 2.1311 0.8489 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3020 3.0492 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6682 0.7554 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4659 2.2009 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 2.5459 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9223 -0.2497 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6875 -0.6285 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8714 -0.1703 -1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 -1.7347 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7218 0.9088 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7929 -1.0011 -2.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2096 0.9826 -2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8593 -2.0118 2.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8645 0.0248 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0845 0.5668 -3.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9713 -0.5121 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8320 -0.2677 -1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0456 -1.3415 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9064 -1.0970 -1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0133 -1.6339 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4656 3.3014 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2117 3.9935 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6022 0.5788 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1510 -0.0678 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5812 2.3008 2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4076 2.4939 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4186 3.5552 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 2.5672 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3920 1.8181 2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6250 3.0522 2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6228 1.6409 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2118 -1.0053 -3.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9557 1.5446 -2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8179 1.6942 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8427 -2.6867 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9094 -2.5570 3.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3458 -0.0695 -2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5740 1.4524 -3.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4844 0.0043 -3.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7678 0.1451 -2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1289 -1.7593 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6605 -1.3242 -1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 29 1 0 0 0 0
3 19 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 10 1 0 0 0 0
5 38 1 0 0 0 0
5 39 1 0 0 0 0
6 14 1 0 0 0 0
6 19 1 0 0 0 0
6 40 1 0 0 0 0
7 15 2 0 0 0 0
7 22 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
8 44 1 0 0 0 0
9 18 1 0 0 0 0
9 22 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 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 17 1 0 0 0 0
16 18 2 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
19 23 1 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 29 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-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide
4.2 InChl
InChI=1S/C20H22F2N6O/c1-2-12-8-24-17-16(12)18(27-11-26-17)28-6-5-20(23,10-28)9-25-19(29)14-4-3-13(21)7-15(14)22/h3-4,7-8,11H,2,5-6,9-10,23H2,1H3,(H,25,29)(H,24,26,27)/t20-/m0/s1
4.3 InChlKey
MOZRQQTUYAYCQT-FQEVSTJZSA-N
4.4 Canonical SMILES
CCC1=CNC2=C1C(=NC=N2)N3CCC(C3)(CNC(=O)C4=C(C=C(C=C4)F)F)N
4.5 lsomeric SMILES
CCC1=CNC2=C1C(=NC=N2)N3CC[C@@](C3)(CNC(=O)C4=C(C=C(C=C4)F)F)N
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
