3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
0.2703 3.0009 0.0606 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3028 0.6295 -0.8962 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9196 2.4128 -0.6722 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9875 -2.8756 0.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1134 0.1907 -0.5676 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1717 -0.8010 0.7784 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4318 0.1350 0.3330 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9673 -1.8806 0.6782 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6849 -2.5803 -0.2152 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8846 -2.0504 -1.4328 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2098 -0.7840 -0.6709 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7323 -1.0875 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7720 -1.1003 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7138 0.3430 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0656 1.1988 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1593 1.6186 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8974 -0.7833 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0279 0.6418 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7884 1.7679 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5265 -0.6338 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4511 0.7917 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1945 1.0789 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1709 -1.7176 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2293 1.4817 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0447 0.2454 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6612 1.2322 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6009 1.6253 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4163 0.3890 1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5529 -1.1364 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8548 0.3267 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6737 -0.7881 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2311 -0.8913 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7806 -1.3051 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4846 -1.4055 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4135 -1.8511 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6212 -2.1581 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2858 -0.4951 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7331 2.5325 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2816 -1.7944 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4388 0.1399 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0933 -1.5247 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7879 1.9095 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4557 -0.2916 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8578 1.2993 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9877 2.1900 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 2.1624 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8668 -0.0419 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1380 -0.7445 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6399 -0.5684 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2913 -1.9427 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7525 -0.4770 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0684 0.3881 1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1862 1.2706 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1969 -0.2042 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0668 -3.4885 0.0238 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 2 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
6 40 1 0 0 0 0
7 26 1 0 0 0 0
7 30 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 55 1 0 0 0 0
10 32 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 39 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 41 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 27 1 0 0 0 0
24 42 1 0 0 0 0
25 28 2 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 32 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(5S)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
4.2 InChl
InChI=1S/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)/t19-/m0/s1
4.3 InChlKey
BTTNOGHPGJANSW-IBGZPJMESA-N
4.4 Canonical SMILES
CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)C3=CC=C(C=C3)CNCC4=NNN=C4)F
4.5 lsomeric SMILES
CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)C3=CC=C(C=C3)CNCC4=NNN=C4)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
