3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
2.2379 0.1534 -1.7730 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1023 0.4368 -1.6519 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6929 -2.3114 0.0578 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 -0.4233 -3.7312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3034 -4.3420 0.9514 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7664 -0.2508 2.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1199 -1.3459 0.1000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1213 -0.6503 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9043 0.3591 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5282 1.3380 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5017 -1.6397 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3688 1.3131 1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9729 -0.6579 1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5923 0.3169 2.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6547 -2.7372 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7074 -1.5410 -1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3577 2.4008 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0166 2.3384 2.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5302 -0.4820 -2.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5888 -3.2134 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0025 -2.6827 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1124 1.0944 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9903 -0.2199 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7227 1.2026 -1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6122 2.1663 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8379 2.4383 -1.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7275 3.4018 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3404 3.5377 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3682 -1.4020 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4545 0.2828 3.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0153 -3.0831 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7025 -3.6117 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2620 -2.2541 -2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3125 2.5253 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6163 2.1744 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8188 3.3539 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6818 2.2547 3.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 3.3505 2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1042 2.2133 2.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3517 -2.7110 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6311 -3.3236 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3095 -1.2404 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9223 2.0746 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5362 2.5439 -2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1198 4.2577 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4304 4.4996 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 20 1 0 0 0 0
4 19 2 0 0 0 0
5 20 2 0 0 0 0
6 23 2 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
7 42 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 14 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
20 21 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 28 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2-fluorobenzoyl)amino]acetate
4.2 InChl
InChI=1S/C21H18FNO5/c1-12-7-8-15-14(9-18(24)28-20(15)13(12)2)11-27-19(25)10-23-21(26)16-5-3-4-6-17(16)22/h3-9H,10-11H2,1-2H3,(H,23,26)
4.3 InChlKey
YHTQFIFMUZOZLE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1)C(=CC(=O)O2)COC(=O)CNC(=O)C3=CC=CC=C3F)C
4.5 lsomeric SMILES
-
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
