3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 0 0 0 0 0 0999 V2000
-5.5757 1.5158 2.1882 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0290 2.7842 1.3071 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1320 3.3217 1.1000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0461 3.5250 -0.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0788 -1.0260 0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7511 -0.3175 0.0809 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1578 -1.5656 0.9803 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4247 0.3617 -0.1713 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0996 -1.3039 0.6334 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7941 1.8903 -1.2905 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6863 0.3442 -0.3334 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5067 2.2439 -1.5213 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3657 0.0963 1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0961 -1.6654 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8729 -0.1675 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6124 -1.8731 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5133 0.2381 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5976 -1.8194 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3848 1.6194 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4079 -0.5897 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 2.1729 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0455 1.3453 -0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1739 -0.0360 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0606 0.6466 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9559 -0.0930 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9116 -2.3511 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2567 -2.1387 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9620 -0.8842 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3567 1.4980 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5309 1.4756 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7491 1.8077 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9604 -1.6598 1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3928 -3.6463 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0483 -3.1801 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2683 2.2824 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1775 -4.6783 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5074 -4.4427 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7011 4.2693 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8980 -0.4575 2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2099 1.1628 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7555 -1.8217 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6088 -2.4150 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2760 0.0627 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3541 0.5147 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0855 -1.2460 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8210 -2.9183 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9981 -1.6246 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1465 -1.1990 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8076 -2.8716 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2426 2.2741 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4701 -1.6687 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3546 -0.7222 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8410 2.8172 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2671 2.1319 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3808 1.1102 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4938 2.4717 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1113 -2.0251 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2390 -2.4290 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6262 -0.7948 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3485 -3.8707 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0984 -3.0189 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7435 -5.6600 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1245 -5.2389 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4716 4.1540 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7299 3.9504 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6370 5.3258 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 35 1 0 0 0 0
3 35 1 0 0 0 0
4 21 1 0 0 0 0
4 38 1 0 0 0 0
5 28 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 24 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 32 1 0 0 0 0
10 22 1 0 0 0 0
10 30 1 0 0 0 0
10 53 1 0 0 0 0
11 25 2 0 0 0 0
11 30 1 0 0 0 0
12 30 2 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 39 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 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
20 23 2 0 0 0 0
20 51 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 31 2 0 0 0 0
26 27 1 0 0 0 0
26 33 2 0 0 0 0
27 28 1 0 0 0 0
27 34 2 0 0 0 0
29 35 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 36 1 0 0 0 0
33 60 1 0 0 0 0
34 37 1 0 0 0 0
34 61 1 0 0 0 0
36 37 2 0 0 0 0
36 62 1 0 0 0 0
37 63 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-6-one
4.2 InChl
InChI=1S/C26H28F3N7O2/c1-33-10-12-35(13-11-33)17-8-9-19(22(14-17)38-3)31-25-30-15-21-23(32-25)34(2)20-7-5-4-6-18(20)24(37)36(21)16-26(27,28)29/h4-9,14-15H,10-13,16H2,1-3H3,(H,30,31,32)
4.3 InChlKey
OQFCHSFVWSLDAO-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4CC(F)(F)F)C)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
