3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 91 0 0 0 0 0 0 0999 V2000
1.7710 2.2363 8.4072 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 4.9593 -8.2507 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2787 -4.4057 -9.5909 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2980 0.9587 1.4851 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1785 1.0028 8.7886 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5781 -1.7373 11.6750 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4976 2.4211 -7.2419 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3315 -2.2047 -7.8441 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4231 0.1128 -7.5808 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4995 -0.5768 2.7847 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0653 -1.3224 -5.7208 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0186 1.0557 -5.4117 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3698 -0.8699 0.4970 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5658 -0.6119 10.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4864 0.3996 11.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3207 -1.1146 9.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3850 1.5352 10.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2074 0.0560 8.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9090 1.4435 8.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7519 -1.2640 13.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 -2.6824 11.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0623 0.9178 6.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4676 1.5810 5.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -0.2436 6.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8149 2.5937 -8.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0372 3.4571 -6.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6445 -2.0294 -9.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4772 -3.3887 -7.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6128 1.0826 4.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9477 -0.7420 5.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3529 -0.0789 4.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4937 4.0208 -9.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7033 4.8377 -6.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1877 -3.3339 -9.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1266 -4.6204 -8.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3038 1.1376 -6.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 -1.0866 -7.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1529 -0.2047 -4.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4644 -0.3751 -3.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9824 -0.0557 1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 0.5427 -2.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 -1.4571 -3.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0650 -0.7035 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2889 0.3786 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5407 -1.6213 -1.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5373 -0.0958 10.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7026 0.8658 12.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4887 -0.0992 11.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3972 -1.7074 9.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1380 -1.7484 8.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3104 2.1230 10.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4288 2.2120 10.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 -0.3252 7.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1547 0.6060 8.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -0.7751 13.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 -0.5887 13.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9130 -2.1104 13.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6156 -2.1977 11.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7328 -3.4562 12.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4086 -3.2342 10.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1114 2.4865 5.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2692 -0.7683 7.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2350 1.9103 -9.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8810 2.3865 -8.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1252 3.3324 -6.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6269 3.3934 -5.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3991 -1.2498 -9.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2698 -1.7383 -9.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4976 -3.2266 -7.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5302 -3.5807 -6.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1221 1.6526 3.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5271 -1.6481 4.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5860 4.2121 -9.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8364 4.1874 -10.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2019 5.6092 -6.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3751 5.0338 -6.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1672 -3.5807 -9.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3125 -3.2425 -10.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5347 -5.4816 -8.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 -4.8748 -7.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0522 -1.4266 2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6263 1.3904 -2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6333 -2.1840 -3.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 -1.6819 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1178 1.1294 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1481 -2.4675 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 32 1 0 0 0 0
2 33 1 0 0 0 0
3 34 1 0 0 0 0
3 35 1 0 0 0 0
4 40 2 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 36 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 37 1 0 0 0 0
9 36 2 0 0 0 0
9 37 1 0 0 0 0
10 31 1 0 0 0 0
10 40 1 0 0 0 0
10 81 1 0 0 0 0
11 37 2 0 0 0 0
11 38 1 0 0 0 0
12 36 1 0 0 0 0
12 38 2 0 0 0 0
13 40 1 0 0 0 0
13 43 1 0 0 0 0
13 84 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 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 22 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 29 1 0 0 0 0
23 61 1 0 0 0 0
24 30 2 0 0 0 0
24 62 1 0 0 0 0
25 32 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 33 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 34 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 35 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 31 2 0 0 0 0
29 71 1 0 0 0 0
30 31 1 0 0 0 0
30 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
38 39 1 0 0 0 0
39 41 2 0 0 0 0
39 42 1 0 0 0 0
41 44 1 0 0 0 0
41 82 1 0 0 0 0
42 45 2 0 0 0 0
42 83 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
44 85 1 0 0 0 0
45 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea
4.2 InChl
InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
4.3 InChlKey
DWZAEMINVBZMHQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)C4=NC(=NC(=N4)N5CCOCC5)N6CCOCC6
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
