3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 1 0 0 0 0 0999 V2000
2.1093 1.2904 0.7260 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7362 -3.6250 0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4032 -1.9443 1.6698 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9827 -0.9975 0.1768 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9015 1.3376 -0.8191 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.3734 0.2825 0.5247 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7066 -0.3740 0.3489 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4452 -1.7859 -0.6562 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4584 -0.7395 0.3255 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5551 1.0751 -1.8109 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9208 -1.8393 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4826 0.1752 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2263 -1.1471 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6401 1.3599 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0407 0.1773 -1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6318 -1.3547 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3930 -0.7093 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0356 2.5780 -1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0152 -2.0564 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3282 -2.6980 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9855 -0.0898 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5177 1.7039 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9906 -3.0526 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4318 -1.3628 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4095 -2.4443 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7097 2.3938 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6939 2.4489 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8600 -1.7293 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7805 3.7789 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6332 3.8460 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4055 4.5066 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8367 -2.1216 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7222 -0.9110 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7697 -0.0198 -1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2436 0.3557 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2911 1.2469 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1716 2.4456 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1788 -2.7210 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4479 -2.1929 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7828 0.4553 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4221 -0.0504 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7778 -1.8366 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8693 -1.0017 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6306 2.2663 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7818 1.4285 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2047 0.1116 -2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9494 0.3165 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9961 3.4514 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0074 2.6173 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2483 2.6797 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0690 -3.4855 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7232 -4.1048 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6721 1.9941 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7328 4.2927 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5536 4.4242 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3790 5.5906 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8889 -1.5721 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9282 -2.6052 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1404 -2.8509 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1814 -0.1498 -2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8322 0.4866 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2181 2.1442 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0879 3.0453 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8904 3.0791 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 26 1 0 0 0 0
2 25 2 0 0 0 0
3 28 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 17 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 16 2 0 0 0 0
7 17 1 0 0 0 0
8 28 1 0 0 0 0
8 32 1 0 0 0 0
8 57 1 0 0 0 0
9 33 2 0 0 0 0
9 35 1 0 0 0 0
10 34 2 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
17 19 2 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 23 1 0 0 0 0
19 25 1 0 0 0 0
20 23 2 0 0 0 0
20 51 1 0 0 0 0
21 24 2 0 0 0 0
22 26 1 0 0 0 0
22 27 2 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
26 29 2 0 0 0 0
27 30 1 0 0 0 0
27 53 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
30 31 2 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 34 1 0 0 0 0
34 60 1 0 0 0 0
35 36 2 0 0 0 0
35 61 1 0 0 0 0
36 37 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
4.2 InChl
InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36)
4.3 InChlKey
XGPBJCHFROADCK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN=C(C=N1)CNC(=O)C2=C3N(C4=CC=CC=C4S3)C5=C(C2=O)C=CC(=N5)N6CCCN(CC6)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
