3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 0 0 0 0 0 0999 V2000
8.8149 2.1051 -0.6199 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7914 -0.3021 -0.9488 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1424 0.2297 0.0434 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3828 -2.6971 0.3779 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7754 0.6706 -0.6519 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8959 -1.4055 -0.3872 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2209 -1.0579 -0.1202 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8756 -3.3111 0.3549 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5925 1.7555 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4167 2.1212 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5922 0.2555 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0884 1.6581 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2650 -0.2034 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9519 -0.5026 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7712 0.1283 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9464 -1.8630 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5854 -0.6010 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7606 -2.5925 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5800 -1.9615 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5192 -0.6701 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8062 1.4781 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5327 -1.6072 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1337 1.0445 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9713 -2.3415 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6378 -0.2559 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6383 1.3529 -1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5219 2.7886 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1453 -2.9114 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1198 1.8954 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5004 3.6248 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8046 3.1754 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5341 2.3069 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5607 1.6679 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3960 3.2045 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4183 -0.0016 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7885 -0.2882 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3033 1.8578 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8631 2.2432 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1405 0.2159 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3003 -1.2933 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7911 3.0615 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7441 1.1800 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8525 -2.3696 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7015 -0.0810 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7687 -3.6510 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5111 -3.6995 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4381 -2.2599 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 1.6706 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9649 2.2294 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1382 0.6998 -2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5075 3.1818 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8794 -3.7062 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1537 1.5679 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 4.6196 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5751 3.8140 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 41 1 0 0 0 0
2 25 2 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
4 46 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 22 1 0 0 0 0
6 25 1 0 0 0 0
6 47 1 0 0 0 0
7 20 2 0 0 0 0
7 24 1 0 0 0 0
8 24 2 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 18 2 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 27 2 0 0 0 0
22 28 2 0 0 0 0
23 25 1 0 0 0 0
23 29 2 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 30 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
30 31 2 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
4.2 InChl
InChI=1S/C23H24N6O2/c1-28-20-5-3-2-4-18(20)22(31)26-19-14-24-23(27-21(19)28)25-15-6-8-16(9-7-15)29-12-10-17(30)11-13-29/h2-9,14,17,30H,10-13H2,1H3,(H,26,31)(H,24,25,27)
4.3 InChlKey
AGLKBEPKKDHHKY-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2C(=O)NC3=CN=C(N=C31)NC4=CC=C(C=C4)N5CCC(CC5)O
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
