3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 0 0 0 0 0 0999 V2000
-5.3629 -2.6612 -2.1735 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6146 -0.6384 -2.3414 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.7438 -1.9350 -0.0886 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4789 2.3250 -0.7270 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2238 4.5861 0.8520 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8907 -1.2796 0.1133 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2671 -3.1184 0.2930 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5077 0.0052 0.2634 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8905 0.8661 -0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8532 0.0938 -0.8105 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1670 2.8883 0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8389 2.9604 -0.1511 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6636 -1.7650 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 -3.2815 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5075 -1.3063 2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6049 -3.5613 1.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5051 -2.2897 2.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4874 -2.1265 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0214 0.1096 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8184 -1.6426 -1.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1869 -0.4498 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1818 -1.7392 -1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8102 -0.7074 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2784 0.7268 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5775 -2.9158 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1854 -1.9186 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7694 -1.2241 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2707 2.1214 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7139 -4.2766 0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0250 2.2036 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5647 0.6162 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5819 1.4635 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1880 1.8517 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5141 2.5963 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8602 3.0444 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1789 1.0313 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 3.4168 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8420 1.4037 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0268 4.5268 2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7913 -1.4653 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6192 -3.6617 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4295 -3.7973 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 -1.3772 2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1509 -0.2762 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8686 -4.4335 2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3633 -3.7698 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5111 -1.8832 2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7167 -2.4846 3.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7893 -2.2215 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6703 -3.1369 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7959 0.2969 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2137 -1.9896 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6262 -1.5930 -2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7086 0.1757 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8864 -0.8861 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6835 -3.8148 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5022 -2.7583 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1441 -1.6982 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7315 -2.0878 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0976 -0.5712 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1861 2.6982 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2608 -4.4594 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8200 -5.1819 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6530 -4.1461 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0770 1.3752 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1401 1.0621 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3062 -0.1279 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9919 3.9516 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6371 3.6911 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3926 0.1154 -1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0959 0.7610 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 3.8511 2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9437 4.2003 2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7743 5.5304 2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
3 27 2 0 0 0 0
4 32 2 0 0 0 0
5 37 1 0 0 0 0
5 39 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 29 1 0 0 0 0
8 24 1 0 0 0 0
8 27 1 0 0 0 0
8 31 1 0 0 0 0
9 19 2 0 0 0 0
9 30 1 0 0 0 0
10 21 1 0 0 0 0
10 32 1 0 0 0 0
10 60 1 0 0 0 0
11 28 1 0 0 0 0
11 30 2 0 0 0 0
12 30 1 0 0 0 0
12 34 1 0 0 0 0
12 68 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 24 1 0 0 0 0
20 27 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 26 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 28 2 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 33 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
34 37 2 0 0 0 0
34 38 1 0 0 0 0
35 37 1 0 0 0 0
35 69 1 0 0 0 0
36 38 2 0 0 0 0
36 70 1 0 0 0 0
38 71 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
4.2 InChl
InChI=1S/C27H35F2N7O3/c1-34-12-10-18(11-13-34)31-24(37)17-8-9-20(22(14-17)39-3)32-26-30-15-21-23(33-26)36(19-6-4-5-7-19)16-27(28,29)25(38)35(21)2/h8-9,14-15,18-19H,4-7,10-13,16H2,1-3H3,(H,31,37)(H,30,32,33)
4.3 InChlKey
DJNZZLZKAXGMMC-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)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
