3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
0.9635 0.0969 -0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9289 2.2515 -0.6264 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0393 -1.2980 -0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5022 0.7553 0.4297 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3047 0.2630 0.4935 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3340 0.8757 0.1965 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 -0.9124 0.9205 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2610 -0.2075 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5538 -1.7603 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2099 0.2211 -0.7270 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4104 -0.9707 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1785 1.2751 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6037 -0.1608 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9349 0.2364 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3055 0.0562 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8797 -1.2137 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0051 1.1591 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1540 -1.3810 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2793 0.9920 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8537 -0.2780 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4879 -1.5028 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0053 0.3518 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1214 -0.8508 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1645 -2.5828 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7029 -2.2164 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2813 1.0073 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7026 -0.5556 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 -1.6610 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7603 -0.5100 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8459 1.2289 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9446 1.8053 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2943 0.7403 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3434 -2.0809 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5673 2.1532 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6010 -2.3699 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8240 1.8506 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8457 -0.4081 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
4.2 InChl
InChI=1S/C14H17N3O3/c15-13(18)12-7-6-11-8-16(12)14(19)17(11)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H2,15,18)/t11-,12+/m1/s1
4.3 InChlKey
HYTSWLKLRKLRHK-NEPJUHHUSA-N
4.4 Canonical SMILES
C1CC(N2CC1N(C2=O)OCC3=CC=CC=C3)C(=O)N
4.5 lsomeric SMILES
C1C[C@H](N2C[C@@H]1N(C2=O)OCC3=CC=CC=C3)C(=O)N
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
