3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
-5.4703 3.0636 0.0491 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5608 1.8355 -1.3853 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4246 3.5707 -2.0713 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1724 4.3689 1.3062 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2416 -3.2194 -0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7946 0.8843 1.0963 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1979 2.2306 -1.6985 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5645 -0.0846 -0.6106 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7843 -3.3861 -1.8416 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7683 -0.4524 -0.6676 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9532 2.5361 -0.2711 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0077 -3.0745 2.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4649 -2.9029 2.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4607 -3.0722 3.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2140 -1.9208 1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2547 -1.8530 -0.0120 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9731 -0.4277 -0.5772 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2089 0.4824 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3096 -2.8756 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7339 0.1954 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1989 1.6728 -1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4265 2.5424 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 0.4180 -0.1896 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9260 1.7864 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9666 -0.2917 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3788 0.7679 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9448 2.0982 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0051 -1.2231 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3180 0.4309 1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5388 3.0845 1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8631 1.4153 2.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4869 2.7439 2.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0955 -0.7221 -1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8867 -2.5954 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0675 -1.5935 -1.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8585 -3.4668 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9489 -2.9658 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6871 -4.0269 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1288 -3.7324 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9143 -1.9258 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2363 -2.2081 4.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4523 -4.0151 4.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6121 -0.9927 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1822 -2.0115 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2691 -2.1384 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7816 -0.5184 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1199 -0.0978 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2836 0.8478 0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3027 2.2815 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1593 1.3096 -2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5980 -0.6447 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6656 -3.0908 -2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2522 -4.0767 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7007 0.4921 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9568 3.5275 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6542 -0.5948 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5958 1.1470 3.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9231 3.5150 3.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1984 0.3443 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0437 -2.9982 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9160 -1.2035 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7668 -4.5353 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7056 -3.6444 -2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
4 30 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 24 2 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
8 51 1 0 0 0 0
9 19 1 0 0 0 0
9 52 1 0 0 0 0
9 53 1 0 0 0 0
10 23 1 0 0 0 0
10 25 2 0 0 0 0
11 24 1 0 0 0 0
11 27 1 0 0 0 0
11 55 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
26 27 2 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
28 33 2 0 0 0 0
28 34 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
33 35 1 0 0 0 0
33 59 1 0 0 0 0
34 36 2 0 0 0 0
34 60 1 0 0 0 0
35 37 2 0 0 0 0
35 61 1 0 0 0 0
36 37 1 0 0 0 0
36 62 1 0 0 0 0
37 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
4.2 InChl
InChI=1S/C26H26F4N4O3/c27-19-8-4-7-17-20(15-5-2-1-3-6-15)32-23(25(37)33-21(17)19)34-24(36)16(11-12-26(28,29)30)18(22(31)35)13-14-9-10-14/h1-8,14,16,18,23H,9-13H2,(H2,31,35)(H,33,37)(H,34,36)/t16-,18+,23-/m1/s1
4.3 InChlKey
RANYIWAZSQWERN-WLENULPWSA-N
4.4 Canonical SMILES
C1CC1CC(C(CCC(F)(F)F)C(=O)NC2C(=O)NC3=C(C=CC=C3F)C(=N2)C4=CC=CC=C4)C(=O)N
4.5 lsomeric SMILES
C1CC1C[C@@H]([C@@H](CCC(F)(F)F)C(=O)N[C@@H]2C(=O)NC3=C(C=CC=C3F)C(=N2)C4=CC=CC=C4)C(=O)N
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
