3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
0.1878 2.1002 0.9082 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5187 0.6450 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2681 -1.3354 1.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9366 2.0582 0.8054 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3639 0.0472 -0.3019 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3526 -0.6121 0.8599 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1076 -0.6679 0.9443 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3678 -0.4470 0.5446 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2708 0.4419 -1.0228 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5123 0.2079 -0.6157 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5455 -0.7011 -0.4913 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1405 -0.9417 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9399 0.0412 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9401 -1.6347 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2121 1.0127 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2374 1.0900 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2343 -1.0132 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1438 0.0302 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8426 1.0846 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8396 -1.0186 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3035 0.0202 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0290 0.6017 -1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0032 -0.5685 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4187 0.5769 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0269 -0.0367 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4578 -0.0933 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5008 -0.8876 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2785 -0.7570 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0729 -0.7294 -2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8074 -1.9646 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8941 -2.6844 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3003 -1.4948 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7156 1.9364 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7318 -1.8460 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3099 -1.8472 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8463 -1.4976 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5283 1.0775 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4940 -1.0394 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9818 1.0322 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8654 -1.8211 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1914 -1.0464 2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2754 -0.1179 1.2759 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 14 1 0 0 0 0
3 36 1 0 0 0 0
4 15 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 23 1 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 26 2 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 10 2 0 0 0 0
9 26 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 20 2 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)pyridin-3-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
4.2 InChl
InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m1/s1
4.3 InChlKey
XFALPSLJIHVRKE-GFCCVEGCSA-N
4.4 Canonical SMILES
CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)N4CC(OC4=O)CO)F
4.5 lsomeric SMILES
CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)N4C[C@@H](OC4=O)CO)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
