3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 85 0 0 0 0 0 0 0999 V2000
-9.0671 -3.7029 0.0176 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6784 -4.3100 -0.9188 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7322 -0.6243 0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5237 0.4152 0.0267 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0192 -1.9478 -0.3579 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9318 0.1747 0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0887 1.6172 0.6134 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0366 3.6520 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3722 2.5446 -0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2232 4.4001 -0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1290 0.9894 -0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8475 -1.2920 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0230 -2.9612 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9795 0.2309 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 -1.7433 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0593 -1.9269 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4868 -2.2750 1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7355 0.9261 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3399 -1.0403 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2692 -1.1957 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8158 -1.5487 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3235 -3.6509 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6159 0.4616 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4004 1.2507 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8875 -3.4018 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2388 -1.5036 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1044 1.7565 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4462 2.4993 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2085 0.8598 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0489 2.7895 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7331 2.0421 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3145 3.3074 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1712 2.8245 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7407 1.2477 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3517 3.3710 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5393 4.0777 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8756 -0.2035 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1299 -0.2440 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3618 -1.3451 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8703 -1.4260 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1021 -2.5271 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3564 -2.5677 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7493 -1.5660 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7619 -3.7202 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1310 0.5371 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8292 0.6066 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3994 -2.8175 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6697 -1.5302 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8437 -1.1934 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3371 -2.4047 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5947 -3.0131 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2725 -1.5528 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6580 0.7575 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8551 2.0057 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4850 -1.3301 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1416 -1.3830 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1310 -0.4084 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0289 -1.8857 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0558 -1.0020 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6212 -2.2734 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2603 -4.3954 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1086 -2.9295 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6415 -3.7418 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1463 -3.7906 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8255 -3.8900 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4990 -0.4733 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1749 -1.5982 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0991 -2.0973 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3497 2.8533 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0944 -0.0933 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5374 -4.7397 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0313 1.2232 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3426 4.2812 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2343 4.6480 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2068 4.9355 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6798 1.8300 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5413 0.6384 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4115 -1.3481 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8469 -1.4581 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7070 -3.4138 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 42 1 0 0 0 0
2 22 1 0 0 0 0
2 71 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 23 2 0 0 0 0
6 34 1 0 0 0 0
7 29 1 0 0 0 0
7 33 2 0 0 0 0
8 33 1 0 0 0 0
8 35 1 0 0 0 0
8 74 1 0 0 0 0
9 30 1 0 0 0 0
9 34 2 0 0 0 0
10 35 2 0 0 0 0
10 36 1 0 0 0 0
11 34 1 0 0 0 0
11 37 1 0 0 0 0
11 76 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 43 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 22 1 0 0 0 0
13 44 1 0 0 0 0
14 18 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 19 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 20 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 21 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 29 2 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 30 1 0 0 0 0
27 31 2 0 0 0 0
28 32 2 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
30 36 2 0 0 0 0
31 35 1 0 0 0 0
31 72 1 0 0 0 0
32 33 1 0 0 0 0
32 73 1 0 0 0 0
36 75 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 77 1 0 0 0 0
39 41 2 0 0 0 0
39 78 1 0 0 0 0
40 42 2 0 0 0 0
40 79 1 0 0 0 0
41 42 1 0 0 0 0
41 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[1-[6-[[5-[4-(dimethylamino)piperidin-1-yl]pyridin-2-yl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol
4.2 InChl
InChI=1S/C31H38FN9O/c1-39(2)24-11-15-40(16-12-24)25-7-8-28(33-18-25)37-29-17-26-27(19-34-29)36-31(35-23-5-3-22(32)4-6-23)38-30(26)41-13-9-21(20-42)10-14-41/h3-8,17-19,21,24,42H,9-16,20H2,1-2H3,(H,33,34,37)(H,35,36,38)
4.3 InChlKey
DXOUQSZKEPSXBC-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1CCN(CC1)C2=CN=C(C=C2)NC3=NC=C4C(=C3)C(=NC(=N4)NC5=CC=C(C=C5)F)N6CCC(CC6)CO
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
