3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
8.1303 1.6938 -0.1111 F 0 0 0 0 0 0 0 0 0 0 0 0
7.0890 1.2443 1.7559 F 0 0 0 0 0 0 0 0 0 0 0 0
8.1527 -0.3337 0.6914 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3564 -1.8860 -1.9030 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8953 -0.7671 1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0044 -3.5745 -0.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6948 -0.3963 -1.3513 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8099 -0.7371 -0.5050 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1899 -1.2376 -0.5253 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1922 0.0710 1.2450 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2001 -1.8269 0.4112 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3564 -0.4236 -0.2855 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2501 1.0023 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2617 1.9004 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 -1.0829 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3517 1.4903 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1018 0.3000 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9520 -1.5545 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2250 1.4400 -1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9368 -2.3011 -0.0894 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8529 -1.3426 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2099 3.2201 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7236 2.3747 1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1911 2.7531 -2.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1559 -2.7417 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1863 3.6432 -1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6526 -3.7192 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8022 2.1160 2.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5101 0.9620 2.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9833 -0.9025 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2615 -0.5825 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1337 0.4315 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3861 0.7672 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5173 -0.4446 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1284 -1.7402 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7593 -1.9217 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8554 -0.9360 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5561 0.7606 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9778 -2.2865 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9807 3.9421 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1689 3.2974 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6063 3.0748 -2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0154 -3.3306 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3252 -2.4462 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1714 4.6654 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4971 -2.1361 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5973 -3.7724 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6974 -4.0794 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4414 -4.4047 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0822 2.8059 3.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3758 0.7067 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9842 -0.1944 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8153 -1.5171 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5642 1.3518 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4127 0.0407 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1777 -4.3302 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 15 2 0 0 0 0
5 21 2 0 0 0 0
6 25 1 0 0 0 0
6 56 1 0 0 0 0
7 30 2 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
9 35 1 0 0 0 0
10 17 1 0 0 0 0
10 29 2 0 0 0 0
11 20 1 0 0 0 0
11 30 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
14 22 2 0 0 0 0
16 17 2 0 0 0 0
16 23 1 0 0 0 0
18 25 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 24 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 27 1 0 0 0 0
20 39 1 0 0 0 0
22 26 1 0 0 0 0
22 40 1 0 0 0 0
23 28 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 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
29 51 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 33 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,4,4-trifluoro-N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide
4.2 InChl
InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1
4.3 InChlKey
YCBAQKQAINQRFW-UGSOOPFHSA-N
4.4 Canonical SMILES
CC(C(=O)NC1C2=CC=CC=C2C3=C(N=CC=C3)N(C1=O)CCO)NC(=O)CCC(F)(F)F
4.5 lsomeric SMILES
C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=C(N=CC=C3)N(C1=O)CCO)NC(=O)CCC(F)(F)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
