3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
0.3174 0.3692 -2.3323 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7488 0.4075 2.1851 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9933 0.7274 -2.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9555 -0.0106 0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1339 0.4048 0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0989 1.6891 0.8111 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4345 0.8244 0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0313 -2.3013 2.6252 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1900 -0.5383 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3635 1.2522 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3564 0.1844 -0.1779 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7344 -0.8005 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9130 1.0505 1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9741 -1.1170 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0750 0.7642 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2616 0.5097 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9210 -1.4633 -2.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5946 -1.9684 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9664 0.4892 -1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9476 0.6349 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5334 2.1527 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8717 2.2030 1.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3575 0.5940 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 0.7397 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4884 -2.6606 -2.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1620 -3.1657 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0433 0.7195 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7624 3.3808 -0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0860 1.3413 2.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1089 -3.5118 -1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3035 0.8227 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7450 0.9799 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4164 0.0687 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4268 2.0749 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7339 -1.0787 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7696 0.2527 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7801 2.2587 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4513 1.3476 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1414 -2.0356 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6516 -1.2562 2.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4938 -3.1250 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4671 -3.2110 1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2210 0.1494 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5523 -1.5154 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8800 1.6986 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3889 1.9983 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3915 0.9069 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6844 -1.6156 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1953 -1.1426 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4928 2.0345 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8903 0.4357 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4570 -0.8047 -2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6453 -1.7464 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4332 0.6396 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4207 1.3555 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6048 2.3813 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2384 2.2238 2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1679 3.2375 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8302 0.5698 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8609 0.8327 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4503 -2.9283 -3.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6424 -3.8306 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9204 4.2123 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0920 3.7027 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6857 3.1910 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7623 1.3124 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7945 0.3104 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6431 1.7340 3.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5508 -4.4440 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8552 0.9338 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9159 2.7944 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3154 -0.4479 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3109 3.1114 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5053 1.4901 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1841 -1.9605 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0858 -0.5442 2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0273 -3.8845 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9752 -4.0416 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 15 2 0 0 0 0
3 31 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 27 1 0 0 0 0
7 31 1 0 0 0 0
7 70 1 0 0 0 0
8 40 1 0 0 0 0
8 42 2 0 0 0 0
9 12 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
10 13 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 47 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 25 1 0 0 0 0
17 52 1 0 0 0 0
18 26 2 0 0 0 0
18 53 1 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 54 1 0 0 0 0
21 28 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 29 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 27 2 0 0 0 0
23 59 1 0 0 0 0
24 27 1 0 0 0 0
24 60 1 0 0 0 0
25 30 2 0 0 0 0
25 61 1 0 0 0 0
26 30 1 0 0 0 0
26 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 35 1 0 0 0 0
33 36 2 0 0 0 0
34 37 1 0 0 0 0
34 71 1 0 0 0 0
35 39 1 0 0 0 0
35 40 2 0 0 0 0
36 38 1 0 0 0 0
36 72 1 0 0 0 0
37 38 2 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
39 41 2 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
41 42 1 0 0 0 0
41 77 1 0 0 0 0
42 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide
4.2 InChl
InChI=1S/C34H36FN5O2/c1-3-38(4-2)34(42)32(25-11-6-5-7-12-25)40-21-19-39(20-22-40)31-17-16-27(23-30(31)35)37-33(41)29-15-9-8-14-28(29)26-13-10-18-36-24-26/h5-18,23-24,32H,3-4,19-22H2,1-2H3,(H,37,41)
4.3 InChlKey
OVUNRYUVDVWTTE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C(=O)C(C1=CC=CC=C1)N2CCN(CC2)C3=C(C=C(C=C3)NC(=O)C4=CC=CC=C4C5=CN=CC=C5)F
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
