3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 1 0 0 0 0 0999 V2000
-5.5839 3.4320 1.0902 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0362 -2.9210 -1.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7010 0.4565 0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2366 -0.8174 2.1296 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2833 0.0315 1.8930 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4929 -4.2219 0.6561 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7180 -4.6433 0.1736 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0331 -1.3459 1.0902 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3000 -0.5758 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1050 -2.3656 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1890 -0.4849 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0180 1.0277 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3842 0.5719 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6112 1.0022 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9613 0.7718 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6755 1.2824 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8088 1.6212 -1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1332 -3.2157 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0627 1.5336 -2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7946 1.9161 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2317 2.1491 -2.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 2.0955 -3.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6772 2.6273 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8825 0.6025 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8857 3.2921 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0911 1.2673 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9954 -3.8558 -0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0926 2.6121 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1682 -3.8456 -1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 -1.9167 2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9673 -3.0291 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2569 -1.8813 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9552 -0.7482 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 1.5848 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0128 1.5249 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2102 2.8062 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4473 2.2160 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4623 1.6410 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 2.5688 -3.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4004 2.4920 -3.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7457 3.1715 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9045 -0.4431 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8718 4.3398 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0239 0.7255 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6859 -2.8836 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8691 -4.0146 -2.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8748 -4.6312 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 18 1 0 0 0 0
2 27 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 9 2 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 18 2 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
10 18 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 2 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
14 19 2 0 0 0 0
15 20 1 0 0 0 0
16 23 2 0 0 0 0
16 24 1 0 0 0 0
17 21 1 0 0 0 0
17 34 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 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 28 2 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 29 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole
4.2 InChl
InChI=1S/C22H18ClN5O/c1-13-24-27-22-16(12-21-26-25-14(2)29-21)11-19(15-7-9-17(23)10-8-15)18-5-3-4-6-20(18)28(13)22/h3-11,16H,12H2,1-2H3/t16-/m0/s1
4.3 InChlKey
AGYIAWHWIUZNSD-INIZCTEOSA-N
4.4 Canonical SMILES
CC1=NN=C2N1C3=CC=CC=C3C(=CC2CC4=NN=C(O4)C)C5=CC=C(C=C5)Cl
4.5 lsomeric SMILES
CC1=NN=C2N1C3=CC=CC=C3C(=C[C@H]2CC4=NN=C(O4)C)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
