3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-8.5258 2.0018 1.9516 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2742 0.4537 0.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7397 -0.6210 -0.3238 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5527 0.0925 -0.0647 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.3666 -0.6317 -0.5185 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8518 2.6719 -0.0797 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4854 -0.8211 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6077 -2.0583 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6356 0.4338 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5154 -1.8236 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5329 0.6020 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5462 1.4731 -0.5620 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0033 0.2152 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8636 1.2943 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4073 2.5475 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0363 -1.1046 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3553 -0.5717 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3917 -1.8699 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0442 1.6270 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5780 -1.3023 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5425 0.0932 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8555 -1.6718 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0558 -1.1461 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7362 -1.6435 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6917 -1.3313 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3721 -1.8288 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9608 0.7010 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3589 0.2447 -1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1477 1.4312 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5458 0.9748 -1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9402 1.5681 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0769 -1.0363 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1268 -2.3187 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2197 -2.9186 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2408 1.3456 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1604 0.3444 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9496 -1.6707 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 -2.7134 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8980 1.4520 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9633 0.8173 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3952 1.3804 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5053 -0.6643 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2452 0.2437 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9809 1.3961 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7883 1.2659 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1668 2.5295 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9189 3.4319 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0867 -0.9962 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1917 3.4929 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5537 -1.9935 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2440 -1.0622 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2289 -2.2525 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0038 -2.6138 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5901 0.7502 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4436 2.5056 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2606 1.7376 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6943 -0.8933 -1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1283 -1.7691 2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2964 -1.2078 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7260 -2.0926 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3878 0.6288 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0669 -0.2114 -2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1630 1.0815 -2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8642 2.1369 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 17 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 48 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 18 1 0 0 0 0
18 22 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 57 1 0 0 0 0
24 26 2 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
27 29 1 0 0 0 0
27 61 1 0 0 0 0
28 30 2 0 0 0 0
28 62 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone
4.2 InChl
InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1
4.3 InChlKey
RZKDEGZIFSJVNA-IBGZPJMESA-N
4.4 Canonical SMILES
CC1CN(CCN1)CC2=CC=C(C=C2)CC(=O)N3CCC(CC3)NC4=CC(=CC=C4)F
4.5 lsomeric SMILES
C[C@H]1CN(CCN1)CC2=CC=C(C=C2)CC(=O)N3CCC(CC3)NC4=CC(=CC=C4)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
