3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-2.6080 -2.2874 -1.0233 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 -1.2516 0.5531 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0404 -2.6704 -0.1343 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6906 -2.5226 1.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9119 1.9084 0.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3692 3.4280 -0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7545 1.9147 1.2457 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5945 -0.3943 0.3342 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9125 0.1464 -0.6727 N 0 0 3 0 0 0 0 0 0 0 0 0
5.8184 0.2342 -0.6811 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8091 0.1686 0.7003 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3922 0.6659 0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4802 0.7289 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2002 -0.2581 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 -1.5423 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5316 0.0085 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5398 -1.3574 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4256 0.9746 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9057 -1.2242 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7915 1.1079 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8068 -0.9805 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4542 1.4147 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7834 -1.4404 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9311 0.8673 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8581 2.2387 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2113 0.1226 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4153 0.3753 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1477 0.7510 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2308 1.6273 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5071 1.8233 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9444 0.4268 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1190 -2.3399 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1068 1.8545 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9496 -0.6364 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2337 2.0848 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6280 -1.7953 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8394 -0.6805 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3439 1.2508 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7326 1.9720 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0927 -0.6363 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7977 -1.7888 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2557 -0.1939 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0656 0.7738 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2631 -0.7559 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6576 -2.7807 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6421 3.9894 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 15 2 0 0 0 0
4 23 1 0 0 0 0
4 45 1 0 0 0 0
5 24 2 0 0 0 0
6 25 1 0 0 0 0
6 46 1 0 0 0 0
7 25 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(2-hydroxyethyl)anilino]acetic acid
4.2 InChl
InChI=1S/C16H20FN3O6/c1-10(22)18-7-12-8-20(16(25)26-12)11-2-3-14(13(17)6-11)19(4-5-21)9-15(23)24/h2-3,6,12,21H,4-5,7-9H2,1H3,(H,18,22)(H,23,24)/t12-/m0/s1
4.3 InChlKey
JGOXQNABWWZJSO-LBPRGKRZSA-N
4.4 Canonical SMILES
CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N(CCO)CC(=O)O)F
4.5 lsomeric SMILES
CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N(CCO)CC(=O)O)F
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
