3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
4.5642 -1.6482 1.5119 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4178 -0.6403 -2.1257 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8097 1.8899 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0278 -2.2745 -0.7530 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5857 -2.8163 0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8907 -1.6531 0.5332 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6231 2.3341 -0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8381 -0.1867 -0.2269 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2645 0.8188 -0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2564 0.5426 1.3172 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6271 1.1386 0.2925 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2224 -0.3630 -0.5912 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3865 1.7337 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6288 1.0734 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8340 -1.1188 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4462 -0.5767 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0183 -0.9840 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9851 1.3201 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4343 -1.4480 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 0.5734 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0597 -0.9045 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 1.2487 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5841 1.0024 1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6062 0.5629 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0476 -0.7604 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1146 1.4795 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9974 -1.1667 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0646 1.0731 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5060 -0.2500 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5265 1.0742 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3128 -0.9972 -1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5212 1.8748 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2046 2.7285 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3899 1.3525 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6867 1.2827 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0756 -1.0725 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6419 -1.9855 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9499 -0.3856 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9448 2.4042 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5215 -3.0462 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9646 -0.3429 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8338 0.6021 2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5693 2.0949 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7787 2.5130 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3408 -2.1968 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4604 1.7864 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 29 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 15 2 0 0 0 0
5 19 1 0 0 0 0
5 40 1 0 0 0 0
6 21 2 0 0 0 0
7 22 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
16 19 2 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
4.2 InChl
InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1
4.3 InChlKey
WCWSTNLSLKSJPK-LKFCYVNXSA-N
4.4 Canonical SMILES
CC1COC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O
4.5 lsomeric SMILES
C[C@H]1CO[C@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)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
