3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
4.4268 0.1636 -0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1874 0.6032 -1.9550 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4052 -3.6611 0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3857 1.2392 -0.4774 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8783 1.1833 1.7503 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9511 -0.5907 -0.2593 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0759 0.0286 0.1613 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5674 -1.8219 -0.6470 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4907 0.1260 0.2141 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6624 -0.9149 1.1895 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8132 -1.9036 -0.8768 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1753 -0.6095 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8206 -2.3899 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0863 -2.7405 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0818 0.1582 -0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4329 -2.5682 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9000 -2.2527 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9370 -1.7426 -1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2642 -1.8048 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1744 -0.2376 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5125 -0.2991 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9638 1.2395 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6088 0.8758 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4250 1.3831 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5535 2.0116 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3690 0.6786 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8391 2.2211 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2614 2.3110 -1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4556 1.1897 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1163 3.3072 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7275 0.8123 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1972 2.3548 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1415 1.6504 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1533 -0.7116 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7132 -1.7738 -1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5483 -1.3368 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9670 0.3945 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4235 -3.0378 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8838 -2.6355 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7988 -2.5285 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9035 -3.8195 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9048 -3.3495 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4538 -0.9035 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8862 -2.2642 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6256 -1.9798 -2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4771 -2.0854 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1781 -2.3287 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9768 0.0590 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2824 0.3291 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5875 0.2582 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8507 -0.0355 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8247 1.0443 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4320 2.1693 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1709 2.9018 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5993 2.8594 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5321 1.3818 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4648 1.6181 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1277 1.1453 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5400 0.1562 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9297 4.0425 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2532 3.7487 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8476 3.2006 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0584 0.0209 1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1129 2.7734 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4626 0.2634 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5198 3.0070 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1990 1.7544 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 22 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 23 1 0 0 0 0
4 25 1 0 0 0 0
5 23 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 43 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 31 1 0 0 0 0
26 63 1 0 0 0 0
27 32 2 0 0 0 0
27 64 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 33 2 0 0 0 0
31 65 1 0 0 0 0
32 33 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C24H34N4O5/c1-24(2,3)33-23(31)26-13-11-18(12-14-26)25-21(29)20-10-9-19-15-27(20)22(30)28(19)32-16-17-7-5-4-6-8-17/h4-8,18-20H,9-16H2,1-3H3,(H,25,29)/t19-,20+/m1/s1
4.3 InChlKey
RMLXRZAZIKJXFL-UXHICEINSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)NC(=O)C2CCC3CN2C(=O)N3OCC4=CC=CC=C4
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC(CC1)NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCC4=CC=CC=C4
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
