3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 90 0 1 0 0 0 0 0999 V2000
-8.0381 -3.4142 0.4615 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0014 -2.4020 0.7803 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8552 -3.4551 -1.6366 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3600 2.3535 0.5482 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6005 2.1876 0.4186 N 0 0 2 0 0 0 0 0 0 0 0 0
-7.9948 -1.2367 1.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8446 -1.3912 -0.0182 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 1.5332 -2.6127 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6042 1.6836 1.3037 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3652 0.2446 1.6316 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3008 1.4851 -1.3569 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7455 1.8958 2.3918 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4446 0.0532 1.3473 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3855 0.8124 2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1512 0.8658 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8410 2.2108 2.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5328 2.9532 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2757 2.9335 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 2.4435 -1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2268 -2.3541 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8134 2.4480 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0083 1.9843 -2.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3723 -4.6489 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6690 1.9867 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8104 1.5438 -3.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8474 -2.3246 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7908 -1.2795 -1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5442 -5.0508 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4689 -4.4134 -1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4272 -5.7082 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4704 -0.3019 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7633 -3.6548 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7640 -2.6680 -2.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1834 0.2280 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3998 1.9698 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9030 1.3091 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0471 0.8663 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0030 -0.0457 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6813 1.0242 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0403 1.3299 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9529 1.2953 2.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3200 0.6723 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7222 1.5290 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9994 0.8251 -1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4017 1.6818 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4961 -0.1206 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3837 0.8915 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5091 0.2664 3.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4365 0.2993 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0669 0.9654 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5692 2.7811 3.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9292 2.1358 3.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4669 3.1562 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0901 3.9219 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1107 2.9188 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1053 3.9933 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0016 -1.3226 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7952 2.8102 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9158 1.9651 -3.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6939 -2.5028 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8441 -1.8877 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6902 -0.7467 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9275 -0.7103 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7623 1.1755 -4.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6175 -4.4873 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2403 -6.1018 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1261 -4.9364 2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1759 -5.3710 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5291 -3.9009 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9848 -3.8303 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1084 -5.8400 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9755 -6.6772 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0466 -5.3974 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8286 -4.1798 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5907 -4.3037 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8212 -3.1844 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8529 -2.5866 -3.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8602 -0.8346 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1454 2.4558 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4761 1.2001 -2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6936 1.7102 3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0482 0.2838 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9681 1.7996 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7311 0.5487 -2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7165 2.0753 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 20 2 0 0 0 0
3 32 1 0 0 0 0
3 33 1 0 0 0 0
4 35 2 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
6 57 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 31 1 0 0 0 0
8 24 2 0 0 0 0
8 25 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
9 79 1 0 0 0 0
10 31 2 0 0 0 0
10 41 1 0 0 0 0
11 35 1 0 0 0 0
11 40 1 0 0 0 0
11 80 1 0 0 0 0
12 36 1 0 0 0 0
12 41 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 17 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 19 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 24 1 0 0 0 0
21 58 1 0 0 0 0
22 25 2 0 0 0 0
22 59 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
24 35 1 0 0 0 0
25 64 1 0 0 0 0
26 32 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 33 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 34 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 36 2 0 0 0 0
34 38 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 78 1 0 0 0 0
39 42 2 0 0 0 0
39 43 1 0 0 0 0
40 44 2 0 0 0 0
40 45 1 0 0 0 0
41 81 1 0 0 0 0
42 44 1 0 0 0 0
42 82 1 0 0 0 0
43 45 2 0 0 0 0
43 83 1 0 0 0 0
44 84 1 0 0 0 0
45 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(3R)-1-[[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoyl]pyridin-4-yl]methyl]piperidin-3-yl]carbamate
4.2 InChl
InChI=1S/C33H40N8O4/c1-33(2,3)45-32(43)38-25-5-4-12-40(20-25)19-22-10-11-34-28(17-22)31(42)37-24-8-6-23(7-9-24)27-18-26-29(39-27)35-21-36-30(26)41-13-15-44-16-14-41/h6-11,17-18,21,25H,4-5,12-16,19-20H2,1-3H3,(H,37,42)(H,38,43)(H,35,36,39)/t25-/m1/s1
4.3 InChlKey
MPFHTFMFYAODPE-RUZDIDTESA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1CCCN(C1)CC2=CC(=NC=C2)C(=O)NC3=CC=C(C=C3)C4=CC5=C(N4)N=CN=C5N6CCOCC6
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H]1CCCN(C1)CC2=CC(=NC=C2)C(=O)NC3=CC=C(C=C3)C4=CC5=C(N4)N=CN=C5N6CCOCC6
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
