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
-0.1588 2.2478 -0.3241 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5079 -0.6011 0.6282 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3478 0.3017 -1.3205 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9481 -2.2379 0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3510 0.0079 0.3620 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4436 0.6027 0.7969 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1990 0.5687 0.6647 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4177 0.2331 0.2188 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1778 -0.8751 -1.0795 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4533 -0.6208 -0.8137 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5320 0.7560 0.1644 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1044 1.2327 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9307 -0.0276 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0122 0.7734 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2101 -1.0604 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2193 1.1458 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2509 -1.2358 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1483 -0.0971 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8282 1.1111 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8597 -1.2706 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2946 -0.1382 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9245 -0.9178 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0922 0.5970 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3130 -0.9380 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0203 -0.1670 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4547 -0.1500 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6187 0.7594 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2197 1.3262 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8049 1.8939 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9691 1.7435 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4060 0.1148 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9875 1.7886 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7033 2.1095 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7392 -2.1807 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 -2.2217 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6324 0.3257 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3512 -1.5119 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6669 1.2226 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7989 -1.5475 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3855 1.6948 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3513 0.9450 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9988 0.0202 1.5219 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
(5S)-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-/m0/s1
4.3 InChlKey
XFALPSLJIHVRKE-LBPRGKRZSA-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
