3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
-0.4226 2.3598 1.7858 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2007 -2.0766 2.1068 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0249 0.3780 -0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6701 0.0354 -0.8256 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7622 -1.8839 0.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 -0.6563 -1.2225 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8719 0.6209 -1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4751 -1.7979 -1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1525 0.3085 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4976 0.9305 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0824 -1.5664 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4808 -0.1793 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3972 -0.8086 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6850 -0.2417 2.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2033 -0.6065 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6998 1.7253 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1071 2.1800 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6872 -2.5667 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2088 2.5657 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 -2.4255 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4154 2.6393 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2452 -2.1832 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2519 2.8591 -1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1458 -2.5341 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6650 3.0062 1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5385 -2.0494 1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5018 3.2260 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4392 -2.4004 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7083 3.2995 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6357 -2.1580 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5790 1.4198 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 0.5162 -2.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4721 -1.8812 -2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8996 -2.7220 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7515 0.2384 2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5135 -1.3207 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4389 -0.0507 2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9938 -1.6748 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3226 -0.3932 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1768 -0.4558 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9317 2.3948 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9919 2.1400 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5693 1.7548 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7937 3.0108 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3099 -3.5867 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1065 2.8068 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0090 -2.7227 -2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8258 3.0627 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6911 -1.8601 2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3141 3.4541 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2934 -2.4845 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6815 3.5847 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6426 -2.0534 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
11 12 1 0 0 0 0
11 18 2 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
22 26 2 0 0 0 0
23 27 1 0 0 0 0
23 46 1 0 0 0 0
24 28 1 0 0 0 0
24 47 1 0 0 0 0
25 29 1 0 0 0 0
25 48 1 0 0 0 0
26 30 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carboxylate
4.2 InChl
InChI=1S/C24H23F2NO3/c1-24(2,3)30-23(29)27-14-18(12-16-8-4-6-10-20(16)25)22(28)19(15-27)13-17-9-5-7-11-21(17)26/h4-13H,14-15H2,1-3H3/b18-12-,19-13-
4.3 InChlKey
MCSPIRBNMDODQP-BKHHGCLFSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(=CC2=CC=CC=C2F)C(=O)C(=CC3=CC=CC=C3F)C1
4.5 lsomeric SMILES
CC(OC(=O)N1C/C(=C/C2=CC=CC=C2F)/C(=O)/C(=C\C3=CC=CC=C3F)/C1)(C)C
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
