3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 0 0 0 0 0 0999 V2000
-8.2156 2.6272 -0.7646 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0976 1.1872 -0.6508 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0616 -3.5047 0.4661 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 1.3893 -0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4672 -0.4448 -0.3226 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6937 0.4087 -0.4188 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7319 -0.4555 -0.3698 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5270 -2.7048 -0.5753 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2306 -2.2492 -0.5711 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1237 2.0496 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9403 1.4584 2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4629 3.5032 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2143 2.5520 2.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5429 3.8670 2.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9591 2.2351 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0056 0.0294 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0209 1.5070 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0960 -0.8532 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2210 1.7852 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9578 0.7568 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0756 0.5177 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8973 2.5414 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9373 -0.3640 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7626 1.6591 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7772 -2.2083 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4637 -0.2593 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5633 -1.7828 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4163 -1.3679 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3638 -1.5643 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3379 0.3806 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0126 -1.5898 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1384 -2.2297 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1124 -0.2846 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4036 -3.7058 1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6213 -4.8862 2.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1793 2.0206 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 0.5262 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9091 1.2528 2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 3.6225 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3120 4.1703 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1317 2.3808 2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5247 2.5674 3.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0143 4.5879 2.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6201 4.3246 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4807 3.0183 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2831 2.7284 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5857 0.8173 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6089 2.2297 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5336 1.5348 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8958 0.7909 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0171 -0.0445 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6582 2.9087 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9937 3.4351 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8216 -1.1988 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2024 -0.7791 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9205 1.4207 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8308 2.2326 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5436 -2.9746 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3253 -0.8442 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9711 -1.8286 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7006 -2.1324 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2277 -2.0778 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4008 1.3883 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1692 -3.2620 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0476 2.1243 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2775 0.2352 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4776 -3.9086 1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1692 -2.8168 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8679 -5.0762 3.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5447 -4.7035 2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8365 -5.7879 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 65 1 0 0 0 0
2 20 2 0 0 0 0
3 32 1 0 0 0 0
3 34 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
5 28 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
6 26 1 0 0 0 0
7 16 2 0 0 0 0
7 27 1 0 0 0 0
8 25 1 0 0 0 0
8 27 2 0 0 0 0
9 27 1 0 0 0 0
9 31 1 0 0 0 0
9 64 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 25 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 32 1 0 0 0 0
29 62 1 0 0 0 0
30 33 2 0 0 0 0
30 63 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-cyclopentyl-2-[2-ethoxy-4-(4-hydroxypiperidin-1-yl)anilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
4.2 InChl
InChI=1S/C26H36N6O3/c1-3-35-23-16-19(31-13-10-20(33)11-14-31)8-9-21(23)28-26-27-17-22-25(29-26)32(18-6-4-5-7-18)15-12-24(34)30(22)2/h8-9,16-18,20,33H,3-7,10-15H2,1-2H3,(H,27,28,29)
4.3 InChlKey
WELBJLUKWAJOQV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C=CC(=C1)N2CCC(CC2)O)NC3=NC=C4C(=N3)N(CCC(=O)N4C)C5CCCC5
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
