3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
1.4746 -2.1784 0.5384 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8557 -0.7139 -0.3344 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7308 0.8980 1.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2595 -2.2403 0.1806 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7141 -0.0021 -0.3590 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8999 0.1582 0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6247 0.2606 0.3282 N 0 0 1 0 0 0 0 0 0 0 0 0
4.9172 1.4107 0.5102 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9120 0.7120 -0.4802 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4947 1.1094 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2938 0.0378 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6452 -1.0901 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3983 1.3212 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5483 -1.0930 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4886 0.1156 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0810 -0.7499 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 -1.1091 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6098 1.2235 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8045 -1.0702 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7815 1.2625 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6333 1.2798 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0533 0.4579 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6093 0.9499 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3670 1.1745 -1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 2.0585 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2079 -1.7073 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6699 -1.6621 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3836 2.4144 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7900 0.9881 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6792 -1.6684 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0941 -0.3660 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0527 -2.0594 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1157 2.1357 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2808 2.1947 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0222 2.1755 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 1.1152 0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2406 0.9131 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5991 -0.4901 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0196 1.3019 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 39 1 0 0 0 0
4 14 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 30 1 0 0 0 0
16 31 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 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
4.2 InChl
InChI=1S/C14H17FN4O3/c1-17-4-5-18(9-16-17)13-3-2-10(6-12(13)15)19-7-11(8-20)22-14(19)21/h2-3,6,9,11,20H,4-5,7-8H2,1H3/t11-/m1/s1
4.3 InChlKey
QLUWQAFDTNAYPN-LLVKDONJSA-N
4.4 Canonical SMILES
CN1CCN(C=N1)C2=C(C=C(C=C2)N3CC(OC3=O)CO)F
4.5 lsomeric SMILES
CN1CCN(C=N1)C2=C(C=C(C=C2)N3C[C@@H](OC3=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
