3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 72 0 1 0 0 0 0 0999 V2000
2.1410 1.2670 -0.6639 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2774 -3.7606 -0.2646 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6856 -1.8231 -1.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5299 1.8619 0.2525 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4598 -0.8626 -0.0282 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2156 0.0201 -0.3294 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8496 -1.6708 0.6091 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6820 -0.3423 -0.5498 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7359 1.4776 1.5836 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7159 -0.3904 -0.3648 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5466 -0.2956 1.1659 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3660 -0.8775 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1052 -0.7321 1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7492 -1.6348 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0971 1.0196 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8408 1.1628 1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2768 -1.9295 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0623 3.2162 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8406 -3.2369 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1251 -1.0673 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4801 -3.4584 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6149 -2.3710 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8352 -2.6173 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1676 -0.2171 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7381 -1.4404 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5020 1.4207 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6438 2.2278 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7417 2.0468 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1890 -1.6659 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5741 3.6136 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8227 3.4434 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6737 4.2213 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2765 -1.8714 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0365 -0.5819 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0630 0.3120 1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3548 0.8231 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3811 1.7172 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1347 2.9958 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5044 -1.1068 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2505 -0.9639 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7349 -0.0340 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4922 -1.5206 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0292 -1.2624 2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4336 0.1336 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2969 -2.5809 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6994 1.2736 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1908 1.1089 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2402 1.5300 2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9019 1.2707 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1514 3.2415 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8092 3.7074 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6154 3.8157 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5209 -4.0715 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1095 -4.4794 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6657 1.4988 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 4.2184 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7923 3.9286 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7569 5.3030 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3249 -1.5153 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4724 -2.3417 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6020 -2.5702 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5469 0.1280 2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8709 1.0085 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7395 3.5975 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1962 2.7977 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0517 3.5859 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 27 1 0 0 0 0
2 23 2 0 0 0 0
3 29 2 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
5 17 2 0 0 0 0
5 20 1 0 0 0 0
6 20 1 0 0 0 0
6 24 1 0 0 0 0
6 26 1 0 0 0 0
7 29 1 0 0 0 0
7 33 1 0 0 0 0
7 59 1 0 0 0 0
8 34 2 0 0 0 0
8 36 1 0 0 0 0
9 35 2 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 17 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 48 1 0 0 0 0
16 49 1 0 0 0 0
17 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 2 0 0 0 0
19 53 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
25 29 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 30 2 0 0 0 0
28 31 1 0 0 0 0
28 55 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
31 32 2 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
33 34 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 35 1 0 0 0 0
35 62 1 0 0 0 0
36 37 2 0 0 0 0
36 63 1 0 0 0 0
37 38 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-[(3aR,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-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/C29H28N6O2S/c1-16-11-31-20(12-30-16)13-32-28(37)25-26(36)21-7-8-22(17-9-18-14-34(2)15-19(18)10-17)33-27(21)35-23-5-3-4-6-24(23)38-29(25)35/h3-8,11-12,17-19H,9-10,13-15H2,1-2H3,(H,32,37)/t17?,18-,19+
4.3 InChlKey
ZAOCPDXRBFOCQL-YQQQUEKLSA-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)C6CC7CN(CC7C6)C
4.5 lsomeric SMILES
CC1=CN=C(C=N1)CNC(=O)C2=C3N(C4=CC=CC=C4S3)C5=C(C2=O)C=CC(=N5)C6C[C@@H]7CN(C[C@@H]7C6)C
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
