3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
6.3468 -2.7871 0.1310 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.9604 -2.5140 1.3543 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7707 0.9656 -1.9600 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7555 3.3884 0.8133 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8570 -0.3036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2563 1.7302 -0.2455 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9131 1.0633 0.2635 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5698 1.5746 0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1858 -0.4121 -0.2404 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0772 -2.6177 -0.2417 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2382 -0.8069 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2721 -0.6410 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5498 -2.2879 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4895 -2.1295 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2319 0.4948 -0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8111 0.8180 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4433 1.9606 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8299 -0.0172 -1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1129 1.4324 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0942 2.2677 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4808 0.2901 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5307 -0.6718 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5996 0.7141 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4029 0.9195 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2633 -1.2260 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8562 -1.1593 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6865 -0.0685 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5825 3.2464 2.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7917 -3.2232 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6782 -0.2288 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1586 -0.6461 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6483 -0.3456 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8095 -0.0597 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1940 -2.6302 2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0553 -2.8944 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5596 -2.3585 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0152 -2.7294 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2061 2.6140 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1065 -0.9043 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2428 -0.3620 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4465 2.7055 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2584 2.0093 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7575 0.0065 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8962 -3.2108 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1188 -2.9735 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8945 -4.3122 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3327 -2.9045 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2975 4.2192 2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2117 2.5270 2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5187 2.9293 2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 15 2 0 0 0 0
4 20 1 0 0 0 0
4 28 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
6 41 1 0 0 0 0
7 23 1 0 0 0 0
7 27 1 0 0 0 0
7 42 1 0 0 0 0
8 23 1 0 0 0 0
8 24 2 0 0 0 0
9 24 1 0 0 0 0
9 25 2 0 0 0 0
10 25 1 0 0 0 0
10 29 1 0 0 0 0
10 44 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 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 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
26 27 2 0 0 0 0
27 43 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
4.2 InChl
InChI=1S/C19H21ClN6O3/c1-21-16-15-12(20)10-22-17(15)25-19(24-16)23-13-4-3-11(9-14(13)28-2)18(27)26-5-7-29-8-6-26/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24,25)
4.3 InChlKey
HUEKBQXFNHWTQQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC1=NC(=NC2=C1C(=CN2)Cl)NC3=C(C=C(C=C3)C(=O)N4CCOCC4)OC
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
