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
0.6408 -6.2452 -1.7677 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1539 -0.6828 2.4830 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1802 -0.0959 1.6820 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7653 2.3148 -0.7712 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1412 -0.0027 -0.2320 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0723 3.1916 -1.6104 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 3.8775 -2.1220 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0506 0.9876 0.8286 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3896 1.3855 0.1241 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6129 2.2785 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6293 1.4969 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2494 0.2090 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8932 1.6263 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0357 -0.5114 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0874 3.3639 -1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 2.0066 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1041 -0.5054 1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1855 -1.9374 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6907 0.7363 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3349 0.0253 1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 1.2717 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4473 3.7727 -2.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 -2.2751 -1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5558 -2.9320 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0477 0.2809 1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 -3.6072 -1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4153 -4.2641 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4668 -4.6017 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3508 -1.0774 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4048 -0.0869 2.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0979 1.5689 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2382 1.4364 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1295 2.6708 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2180 3.0098 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8287 -1.4927 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6705 1.7461 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 4.2873 -2.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1203 2.9242 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8779 4.4914 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6482 -1.5101 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2440 -2.6823 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3739 1.6937 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9500 0.9000 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6844 0.1672 2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8989 -3.8555 -2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9990 -5.0286 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7068 -0.9804 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4602 -1.7142 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1240 -1.5870 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0370 0.0553 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2676 0.8405 3.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9282 -0.7883 3.4816 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-[(4R)-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-/m1/s1
4.3 InChlKey
AAAQFGUYHFJNHI-GOSISDBHSA-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
