3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
2.4820 -1.6358 2.4795 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2813 1.0013 -1.5678 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6354 0.0439 2.7183 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3256 -0.9998 -0.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0798 0.8265 1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5874 2.8423 -0.3839 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0382 0.4232 -0.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4799 0.9999 0.7325 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6972 1.0620 0.7791 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3554 -0.7869 -0.5155 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5978 1.9060 -0.0088 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9663 0.2107 -1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1886 -0.0378 0.0113 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5710 1.7234 1.1171 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6120 0.7885 1.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9699 1.1793 -2.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9330 -1.1030 -2.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6135 0.0047 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7032 1.6910 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9261 0.9104 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0774 -0.4588 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 1.4381 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0690 -1.4828 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7215 2.7951 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7242 -2.0809 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 -1.8727 -1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7401 -3.0688 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4449 -2.8604 -1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1004 -3.4584 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0160 2.9108 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7647 -0.9996 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4019 2.6264 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0493 2.1210 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6893 1.4211 -3.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9731 0.7409 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6484 -0.9420 -3.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2286 -1.8183 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9175 -1.5833 -2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8892 0.1612 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2645 -0.9887 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8150 2.7745 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4309 3.3326 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3630 3.3618 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6833 -1.4175 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4582 -3.5441 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0516 -3.1650 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6668 -4.2266 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 15 2 0 0 0 0
4 18 1 0 0 0 0
4 40 1 0 0 0 0
5 18 2 0 0 0 0
6 19 2 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 39 1 0 0 0 0
10 21 2 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 29 1 0 0 0 0
27 45 1 0 0 0 0
28 29 2 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
4.2 InChl
InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1
4.3 InChlKey
LQOLIRLGBULYKD-JKIFEVAISA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
4.5 lsomeric SMILES
CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
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
