3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-0.4590 -6.2455 -1.7793 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.1545 -0.7883 2.4573 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1697 -0.0273 1.6981 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8195 2.3030 -0.7641 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1437 0.0373 -0.2102 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0014 3.2318 -1.5832 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0856 3.8884 -2.1049 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0217 1.0744 0.8279 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3512 1.4310 0.1505 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5591 2.3045 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6681 1.4612 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2575 0.1837 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8490 1.7125 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0206 -0.5030 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1624 3.3434 -1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9414 1.9363 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0999 -0.5545 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1292 -1.9310 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6649 0.8148 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3478 -0.0576 1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7739 1.1779 1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5289 3.7138 -2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9928 -2.2884 -1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6326 -2.9078 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0337 0.3657 1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0946 -3.6226 -1.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5306 -4.2421 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3330 -4.5995 -1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3351 -0.9851 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4241 -0.2268 2.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0462 1.6039 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0590 2.7552 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2014 1.5597 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2984 2.9304 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8011 -1.5344 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7276 1.6265 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4800 4.2294 -2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9865 4.4202 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1764 2.8467 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5885 -1.5374 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3068 -2.6427 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3316 1.7896 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6861 0.2402 2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9329 0.9894 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7709 -3.8863 -2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1296 -4.9925 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4477 -1.6265 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6755 -0.8763 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1194 -1.4961 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3171 0.7034 3.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0521 -0.1011 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9341 -0.9428 3.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 20 1 0 0 0 0
2 30 1 0 0 0 0
3 19 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 9 1 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 15 2 0 0 0 0
8 19 1 0 0 0 0
8 25 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 19 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
15 22 1 0 0 0 0
16 21 2 0 0 0 0
16 34 1 0 0 0 0
17 20 2 0 0 0 0
17 35 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
20 21 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 26 1 0 0 0 0
23 40 1 0 0 0 0
24 27 2 0 0 0 0
24 41 1 0 0 0 0
25 29 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
4.2 InChl
InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
4.3 InChlKey
AAAQFGUYHFJNHI-SFHVURJKSA-N
4.4 Canonical SMILES
CCNC(=O)CC1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C
4.5 lsomeric SMILES
CCNC(=O)C[C@H]1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C
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
