3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-1.7044 5.7233 2.1675 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1145 -1.7410 0.5573 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9367 1.6959 -2.9141 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0245 0.8356 -0.4143 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9385 -2.7179 1.5313 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5582 -0.5910 -0.9657 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2325 1.8094 -2.8481 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6936 -1.8692 -1.3584 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7911 -0.2920 -0.9370 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9068 -1.9957 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8973 -1.3285 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5063 -1.7955 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 -0.5520 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8145 0.7132 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1446 0.2436 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6141 -2.8642 1.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3535 -0.4548 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3635 -2.8944 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1988 -1.5603 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1868 1.9596 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7072 -2.7754 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 -1.4423 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0923 -3.8407 2.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0085 1.3123 -2.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2293 2.0164 1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0183 3.0670 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3104 -0.2843 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4811 -2.3842 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8142 3.1802 2.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5666 4.2309 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 4.2874 1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6833 0.3085 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2731 -0.7124 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7571 -0.5692 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6946 0.6789 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7322 0.4936 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0122 -3.8734 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3454 -3.6517 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8491 -4.7855 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1925 -3.4645 3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8266 -4.0561 3.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0991 1.1633 2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3354 3.0345 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0684 0.7090 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3131 -3.4250 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1327 3.2103 3.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6924 5.0858 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1066 1.4762 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2982 2.5343 -3.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9955 0.3678 -2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4903 -0.0886 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3891 1.2981 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
3 24 2 0 0 0 0
4 9 1 0 0 0 0
4 14 2 0 0 0 0
5 16 2 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 32 1 0 0 0 0
7 24 1 0 0 0 0
7 48 1 0 0 0 0
7 49 1 0 0 0 0
8 28 2 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 20 1 0 0 0 0
15 24 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 23 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 38 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
25 29 1 0 0 0 0
25 42 1 0 0 0 0
26 30 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
29 31 2 0 0 0 0
29 46 1 0 0 0 0
30 31 1 0 0 0 0
30 47 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
4.2 InChl
InChI=1S/C24H20ClN5O2/c1-13-22-18-8-5-15(16-11-27-30(2)12-16)9-19(18)23(14-3-6-17(25)7-4-14)28-20(10-21(26)31)24(22)32-29-13/h3-9,11-12,20H,10H2,1-2H3,(H2,26,31)/t20-/m0/s1
4.3 InChlKey
QFLGNZXBWIQDLQ-FQEVSTJZSA-N
4.4 Canonical SMILES
CC1=NOC2=C1C3=C(C=C(C=C3)C4=CN(N=C4)C)C(=NC2CC(=O)N)C5=CC=C(C=C5)Cl
4.5 lsomeric SMILES
CC1=NOC2=C1C3=C(C=C(C=C3)C4=CN(N=C4)C)C(=N[C@H]2CC(=O)N)C5=CC=C(C=C5)Cl
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
