3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-3.0743 -1.7642 -0.8038 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2897 -0.7427 1.1110 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7693 -2.3373 -0.8048 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9939 -1.3223 1.1133 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7026 -3.0743 0.9499 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1779 1.7823 -2.0652 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2932 2.2494 0.9206 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1717 -0.6099 2.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1087 1.2357 0.1826 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7560 -1.8862 1.0790 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2238 1.0409 -1.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5585 2.8033 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2433 0.3450 0.1665 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5741 1.0109 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3402 1.8940 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7519 0.2627 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9685 3.5141 -2.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1515 3.8834 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7744 2.0151 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0085 -0.7331 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7268 -1.1480 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8428 -2.1345 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6635 2.3376 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9884 0.8901 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3614 0.2026 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6994 -1.5692 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8985 2.9325 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0286 -3.4868 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0625 2.2077 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9459 -1.0657 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8402 -2.9066 -1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0162 -3.8697 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1119 -1.9570 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2463 -0.1220 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3724 1.3813 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1629 2.8082 -2.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1773 4.1893 -2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8791 4.1076 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9453 4.6298 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9552 3.4653 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2435 4.4076 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4333 -2.6817 1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7715 2.9278 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7272 0.8764 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9244 0.3484 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0725 0.7754 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8299 -0.0385 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3845 -0.8491 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9477 3.9561 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3741 -4.2549 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0293 2.6600 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6061 -3.1921 -2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1304 -4.9142 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 30 1 0 0 0 0
3 33 1 0 0 0 0
4 33 1 0 0 0 0
5 33 1 0 0 0 0
6 15 2 0 0 0 0
7 19 2 0 0 0 0
8 20 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
10 42 1 0 0 0 0
11 19 1 0 0 0 0
11 25 1 0 0 0 0
11 44 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 23 2 0 0 0 0
16 21 1 0 0 0 0
16 24 2 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
21 22 1 0 0 0 0
21 26 2 0 0 0 0
22 28 2 0 0 0 0
23 27 1 0 0 0 0
23 43 1 0 0 0 0
24 29 1 0 0 0 0
24 45 1 0 0 0 0
25 30 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 31 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 32 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
30 33 1 0 0 0 0
31 32 2 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
4.2 InChl
InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1
4.3 InChlKey
OJPLJFIFUQPSJR-INIZCTEOSA-N
4.4 Canonical SMILES
CC(C)(C(=O)NCC(C(F)(F)F)(F)F)C(=O)NC1C2=CC=CC=C2C3=CC=CC=C3NC1=O
4.5 lsomeric SMILES
CC(C)(C(=O)NCC(C(F)(F)F)(F)F)C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3NC1=O
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
