3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
3.7520 -3.3311 -0.2406 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3299 3.3339 -0.1841 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 2.2041 0.7282 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6804 2.1646 -1.4237 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2750 0.1964 0.8095 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0548 0.2350 -1.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5036 0.1881 0.3493 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.0057 -2.4576 0.2108 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7011 -0.2277 -0.1656 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2683 3.5710 0.1346 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4177 -0.4039 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7902 0.2699 -0.5353 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0286 0.2725 1.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1208 0.0647 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4139 0.9067 1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4985 -1.1830 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8062 -0.4199 -1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7137 1.1711 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8769 -1.2994 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 0.9709 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0115 -3.3709 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1927 -2.6803 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9957 2.1470 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7357 -4.8197 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1710 2.4973 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5261 -1.4753 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0218 -0.2828 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7251 1.3299 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3682 0.8664 2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0882 -0.7401 2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8567 0.8671 2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3672 1.9604 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9449 -1.4654 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4977 -0.3775 -2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 -2.6928 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2639 -5.2751 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0702 -5.3117 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3322 -5.0292 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6851 -0.2223 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 23 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 17 1 0 0 0 0
6 39 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
8 35 1 0 0 0 0
9 19 1 0 0 0 0
9 20 2 0 0 0 0
10 25 3 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 2 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-chloro-7-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
4.2 InChl
InChI=1S/C15H14ClF3N4O2/c1-7-10(16)11-12(21-7)13(23-2-3-25-8(5-23)6-24)9(4-20)14(22-11)15(17,18)19/h8,21,24H,2-3,5-6H2,1H3/t8-/m0/s1
4.3 InChlKey
ATFQBBCQZKVZJN-QMMMGPOBSA-N
4.4 Canonical SMILES
CC1=C(C2=C(N1)C(=C(C(=N2)C(F)(F)F)C#N)N3CCOC(C3)CO)Cl
4.5 lsomeric SMILES
CC1=C(C2=C(N1)C(=C(C(=N2)C(F)(F)F)C#N)N3CCO[C@@H](C3)CO)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
