3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
5.8113 0.3062 1.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8742 -0.6333 -0.1850 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1068 2.1748 0.4595 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5417 -1.7208 -0.6070 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0480 -2.7516 -0.6355 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8667 0.7021 0.7262 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1515 -1.1863 0.5223 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 -1.0765 0.0552 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 -3.2298 -0.5889 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6372 0.6292 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6076 0.4159 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3939 1.2087 -1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3930 1.6924 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1879 2.4536 -0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5227 -0.8066 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2901 -2.0972 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5688 -2.6116 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7102 -0.6368 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8023 -1.4964 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7644 1.5814 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2758 -2.3358 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1151 1.2549 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7276 0.0882 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4815 -2.7820 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6901 1.2880 1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3323 2.8060 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9962 2.1161 -0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0189 -2.3211 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2059 3.6587 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5402 3.3097 -1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8590 1.3413 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0507 0.1053 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3077 -0.3982 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0769 0.4568 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6850 1.4610 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7211 2.4740 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1187 1.4941 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5075 3.2677 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7650 2.8070 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7732 1.4616 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8754 -0.0062 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8350 -3.5982 -1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0624 -3.7174 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2409 -3.5391 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0849 1.5536 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9617 2.1874 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2573 0.5924 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2896 3.1096 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0503 1.8677 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3286 -2.8276 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4903 -3.0107 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9263 -1.9964 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8376 4.5887 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2261 3.9664 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
3 40 1 0 0 0 0
4 17 2 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
5 43 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
6 25 1 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
7 28 1 0 0 0 0
8 18 2 0 0 0 0
8 21 1 0 0 0 0
9 21 2 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 24 2 0 0 0 0
20 22 1 0 0 0 0
20 26 2 0 0 0 0
22 23 1 0 0 0 0
22 27 2 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 29 1 0 0 0 0
26 48 1 0 0 0 0
27 30 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 30 2 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,11-dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
4.2 InChl
InChI=1S/C21H24N8O/c1-27-17-6-4-3-5-16(17)20(30)28(2)18-12-23-21(26-19(18)27)25-14-11-24-29(13-14)15-7-9-22-10-8-15/h3-6,11-13,15,22H,7-10H2,1-2H3,(H,23,25,26)
4.3 InChlKey
LKOFXMLMYKWELM-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2C(=O)N(C3=CN=C(N=C31)NC4=CN(N=C4)C5CCNCC5)C
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
