3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-3.5812 5.0147 1.2244 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4524 0.4299 -0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5124 -3.9039 0.2661 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8732 2.0193 -2.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2314 0.6146 -1.1452 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8212 -1.7063 -0.6186 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3003 -0.5636 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 -1.6418 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3994 -1.8069 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6230 -2.9348 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7733 -0.5656 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6540 1.5737 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1640 -2.9055 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7310 -2.0333 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4791 2.4943 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3924 0.9535 -2.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7844 -1.8497 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2312 -4.1100 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7231 -0.9223 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3866 -3.0216 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6111 -4.1502 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 3.6820 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 2.1451 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0591 -0.0690 -3.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9207 -0.9343 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4300 0.1027 1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6967 4.5358 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3966 2.9988 1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5724 4.1943 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8411 0.0965 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3503 1.1334 1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5559 1.1302 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9865 1.0399 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5142 2.1498 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1801 -1.0376 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2116 -2.2247 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2582 -2.9631 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4102 -0.9821 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6489 -5.0040 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4608 -3.0539 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0808 -5.0623 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0326 3.9661 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2124 1.2240 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5322 -0.9832 -3.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0853 0.3319 -4.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1210 -0.2929 -3.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1520 -1.7335 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5066 0.1020 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8327 5.4676 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0769 2.7343 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7796 0.0943 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1305 1.9355 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2730 1.9322 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 11 2 0 0 0 0
3 13 2 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 17 2 0 0 0 0
10 13 1 0 0 0 0
10 18 2 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 24 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 21 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 27 1 0 0 0 0
22 42 1 0 0 0 0
23 28 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 30 1 0 0 0 0
25 47 1 0 0 0 0
26 31 2 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
30 32 2 0 0 0 0
30 51 1 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
4.2 InChl
InChI=1S/C26H21FN2O3/c1-17(30)29(16-19-11-13-20(27)14-12-19)24-23(28-15-18-7-3-2-4-8-18)25(31)21-9-5-6-10-22(21)26(24)32/h2-14,28H,15-16H2,1H3
4.3 InChlKey
COATXBHZYVUJQP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)N(CC1=CC=C(C=C1)F)C2=C(C(=O)C3=CC=CC=C3C2=O)NCC4=CC=CC=C4
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
