3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-4.7404 -1.6729 -1.6359 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3353 3.1508 -1.1654 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6745 1.0789 1.5534 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3177 -0.1978 -0.4482 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1433 2.1149 -0.1513 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8555 -0.3506 -0.3069 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1852 -0.1916 0.4354 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9970 -1.4753 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6889 -1.5157 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4072 -1.3832 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9194 -2.0987 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0478 -0.2384 0.2914 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9638 -0.8911 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7241 1.1748 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 -1.5612 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0551 -0.6797 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7185 0.4926 0.3364 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1826 1.8665 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7882 2.4341 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1951 0.4540 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0615 2.7099 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2409 -0.6324 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3977 -0.7092 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3573 -1.5331 -1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6097 -0.3458 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4485 -2.3822 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8912 -0.5444 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2343 -2.1780 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8164 -0.3719 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5493 -1.9318 -1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8937 -1.7715 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9122 -3.1922 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1769 -0.8557 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1455 0.0587 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4090 -1.6896 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5696 -0.1784 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0695 1.0856 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6326 1.6426 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2356 -2.3673 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1675 -2.0549 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 -1.3384 1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5264 -0.3387 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5843 0.3802 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2370 1.8772 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9913 2.6104 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6501 3.6314 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2220 2.0013 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0117 2.9465 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3150 -0.8146 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1704 -2.0450 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5655 -0.7687 1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6938 0.7421 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5184 -0.7166 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 24 1 0 0 0 0
2 19 2 0 0 0 0
3 20 2 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 34 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
6 49 1 0 0 0 0
7 22 2 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,8R)-8-(cyclobutylamino)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoazonane-4-carboxamide
4.2 InChl
InChI=1S/C18H28N4O2S/c1-12-11-25-18(19-12)21-17(24)13-5-3-8-15(20-14-6-4-7-14)10-22(2)16(23)9-13/h11,13-15,20H,3-10H2,1-2H3,(H,19,21,24)/t13-,15-/m1/s1
4.3 InChlKey
JKZMRWAOYFWXOT-UKRRQHHQSA-N
4.4 Canonical SMILES
CC1=CSC(=N1)NC(=O)[C@@H]2CCC[C@H](CN(C(=O)C2)C)NC3CCC3
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
