3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
3.5460 -0.3016 -1.2781 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 0.0285 -2.5610 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9675 -0.5774 -1.1903 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8279 -1.7318 2.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4018 0.3606 -1.1407 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2968 1.4989 -1.9227 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0669 -0.9945 0.6230 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4315 1.2333 0.8459 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8894 0.1192 -0.1687 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1032 1.0234 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6170 -1.6595 -0.5643 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8937 0.4388 0.6858 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2942 -2.6492 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7050 -1.7879 1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2798 1.2427 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8176 2.3446 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5612 0.6702 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4888 2.0815 0.3016 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4039 2.5850 1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4857 1.0162 2.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2575 1.2233 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8282 3.2723 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6559 -0.8084 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7610 -1.9149 -1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8234 -1.3950 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3017 -2.9040 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3607 -2.3849 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4815 -3.4823 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5682 3.4530 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8493 -2.0725 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9341 0.7778 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8953 -3.6669 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 -2.6770 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0218 1.9804 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5734 0.3193 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1645 1.6137 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 2.2485 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 3.1093 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7239 2.7216 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8423 3.1835 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8868 1.7647 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4455 0.6008 2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2278 0.2479 2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2327 1.9355 2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0752 -0.2445 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5675 3.9379 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1681 2.9593 -1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 3.8635 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7399 -0.0971 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8827 -1.4846 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3199 -2.4642 -2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5037 -1.9125 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4008 -0.5921 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6157 -2.4039 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7373 -3.7173 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2360 -2.8377 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8097 -1.8578 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0834 -4.1102 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1131 -4.1322 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2141 3.6977 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2235 4.4001 0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1835 2.9398 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
4 14 2 0 0 0 0
5 17 2 0 0 0 0
6 21 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 23 1 0 0 0 0
9 49 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 29 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,5S)-N-[(2R)-1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-N,3,3-trimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
4.2 InChl
InChI=1S/C20H33N3O5S/c1-6-20(4,18(26)21-13-10-8-7-9-11-13)22(5)17(25)16-19(2,3)29(27,28)15-12-14(24)23(15)16/h13,15-16H,6-12H2,1-5H3,(H,21,26)/t15-,16+,20+/m0/s1
4.3 InChlKey
MVXWMRJNABVTPR-RZQQEMMASA-N
4.4 Canonical SMILES
CC[C@](C)(C(=O)NC1CCCCC1)N(C)C(=O)[C@@H]2C(S(=O)(=O)[C@@H]3N2C(=O)C3)(C)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
