3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
1.5242 1.9205 -2.1577 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6005 -2.0175 0.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3315 2.3942 -0.8503 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7713 1.5309 -0.4171 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9449 0.3607 1.5401 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8915 -2.1279 -1.9611 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6349 2.4826 2.1927 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1361 -1.2061 0.6290 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3675 -0.4888 -1.1183 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9711 0.7792 1.2919 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6806 -2.5355 1.0446 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1912 -0.4103 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1943 -2.4714 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1374 -0.8302 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5698 0.8340 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0502 -0.0588 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9659 -3.5573 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4306 -0.7516 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9665 1.3119 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6525 1.6189 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9005 0.4184 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6541 1.1651 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5006 0.3319 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8877 -0.0311 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3047 0.7457 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7588 -1.6925 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3340 0.3029 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7278 1.9819 1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2265 -2.8450 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0183 -1.8110 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1718 -3.4654 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4676 -3.2992 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0404 -3.6160 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6270 -4.5543 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0617 -1.4574 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9374 2.5781 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3589 0.1952 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2392 1.3942 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 0.1111 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1672 -1.0884 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8729 -2.2441 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.1779 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0652 1.0126 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4563 -0.6582 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6613 2.4800 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7129 1.7722 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 19 2 0 0 0 0
4 25 1 0 0 0 0
4 46 1 0 0 0 0
5 25 2 0 0 0 0
6 26 2 0 0 0 0
7 28 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 16 1 0 0 0 0
9 23 1 0 0 0 0
9 26 1 0 0 0 0
10 24 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 20 2 0 0 0 0
16 22 2 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 25 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-7-fluoro-6-[formyl-[2-[formyl(methyl)amino]ethyl]amino]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
4.2 InChl
InChI=1S/C18H18FN3O6/c1-10-7-28-17-14-11(16(25)12(18(26)27)6-22(10)14)5-13(19)15(17)21(9-24)4-3-20(2)8-23/h5-6,8-10H,3-4,7H2,1-2H3,(H,26,27)/t10-/m0/s1
4.3 InChlKey
HTOKHJLTWLBPPN-JTQLQIEISA-N
4.4 Canonical SMILES
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N(CCN(C)C=O)C=O)F)C(=O)O
4.5 lsomeric SMILES
C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N(CCN(C)C=O)C=O)F)C(=O)O
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
