3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 77 0 1 0 0 0 0 0999 V2000
-7.8265 1.0532 -1.0557 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5012 2.2779 0.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5266 -1.8735 -0.0838 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1193 -2.3499 -2.2885 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9814 -6.0513 -0.5764 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1806 -1.6839 0.1287 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1953 2.7459 -0.3713 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2223 0.7469 -0.1383 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0506 -4.1773 -1.3874 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.9326 -3.9856 1.0299 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7964 -3.0550 -0.0773 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6142 3.1226 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0218 1.4338 -1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4602 2.1003 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8154 0.3546 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2255 -0.6125 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0311 -3.5984 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1197 0.5725 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3903 3.7574 -1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5003 -1.2464 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4539 0.1981 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6184 -5.0331 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9591 -3.1204 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1960 -0.2292 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7910 1.8912 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9581 3.7185 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7911 -5.1383 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4971 1.1002 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8289 2.8255 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1698 2.4331 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5737 4.2479 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0029 3.1537 -1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4964 -0.0510 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8646 -1.3817 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 3.6476 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1629 3.6100 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7660 4.2123 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3369 3.1184 -1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4652 -1.0252 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8334 -2.3559 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1338 -2.1776 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1265 -3.1753 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6944 -3.6602 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9831 3.2117 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7496 4.0985 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9695 1.1289 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3424 1.4643 -2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5109 2.3981 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2049 2.1244 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7230 -0.5818 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3796 0.1968 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6900 -0.8057 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5390 -0.5044 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1289 -3.0051 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6490 -3.5523 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7575 4.7640 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4913 3.6860 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0247 -5.4122 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4972 -5.6774 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5032 -4.2526 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5290 0.7956 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6426 3.8731 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9588 3.1769 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3083 4.6904 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2882 2.7372 -2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8664 -1.5475 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7629 3.9566 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3406 4.2872 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0511 4.6268 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0727 2.6749 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4745 -0.8715 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5609 -3.2474 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 25 1 0 0 0 0
2 36 1 0 0 0 0
3 20 2 0 0 0 0
4 23 2 0 0 0 0
5 27 2 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 24 1 0 0 0 0
9 23 1 0 0 0 0
9 27 1 0 0 0 0
9 60 1 0 0 0 0
10 42 3 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 15 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 18 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 22 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 21 2 0 0 0 0
18 25 1 0 0 0 0
19 26 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 21 1 0 0 0 0
21 28 1 0 0 0 0
22 27 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
24 33 2 0 0 0 0
24 34 1 0 0 0 0
25 29 2 0 0 0 0
26 31 2 0 0 0 0
26 32 1 0 0 0 0
28 30 2 0 0 0 0
28 61 1 0 0 0 0
29 30 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
31 37 1 0 0 0 0
31 64 1 0 0 0 0
32 38 2 0 0 0 0
32 65 1 0 0 0 0
33 39 1 0 0 0 0
34 40 2 0 0 0 0
34 66 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
35 38 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
39 41 2 0 0 0 0
39 71 1 0 0 0 0
40 41 1 0 0 0 0
40 72 1 0 0 0 0
41 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile
4.2 InChl
InChI=1S/C32H30FN5O4/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h1-9,16,28H,10-15,18-20H2,(H,35,39,40)/t28-/m0/s1
4.3 InChlKey
YTINZZFBHWSAGL-NDEPHWFRSA-N
4.4 Canonical SMILES
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3OCC4=CC=C(C=C4)CN5CCN(CC5)C6=C(C=C(C=C6)C#N)F
4.5 lsomeric SMILES
C1CC(=O)NC(=O)[C@H]1N2CC3=C(C2=O)C=CC=C3OCC4=CC=C(C=C4)CN5CCN(CC5)C6=C(C=C(C=C6)C#N)F
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
