3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-4.0065 -1.7091 0.0866 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.1576 2.6284 0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8983 -1.1875 0.2443 N 0 0 2 0 0 0 0 0 0 0 0 0
1.4502 1.0008 0.1783 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1773 -4.2335 -1.6515 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0800 3.4568 -0.2486 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2164 2.3437 -0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8069 0.3966 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8372 -0.7536 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9246 0.2800 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3026 -3.1131 -0.7212 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9662 -2.2510 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 -3.6371 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6202 -1.6143 1.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 -2.4720 1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7782 1.4690 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6582 -0.0240 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0444 1.2359 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2885 1.7236 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8730 2.3412 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0479 -0.0788 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2356 3.0932 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7533 1.1050 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 0.1849 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0806 -1.7330 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1412 -0.7680 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9466 0.9594 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9018 -0.0053 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1574 -2.4992 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0756 -1.8170 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8089 -2.9227 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2352 -4.3229 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5033 -4.2023 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4757 -0.7447 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 -2.1798 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 -2.8550 2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5205 -1.8601 1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 -0.0021 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0533 -3.8804 -2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0411 -4.7743 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 3.8568 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4148 4.4026 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8386 1.0990 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 16 2 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
4 38 1 0 0 0 0
5 11 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
6 42 1 0 0 0 0
7 20 2 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
21 23 2 0 0 0 0
22 41 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide
4.2 InChl
InChI=1S/C16H20BrN5O/c17-11-6-19-15-13(14(11)22-5-1-2-10(18)8-22)12(7-20-15)21-16(23)9-3-4-9/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23)/t10-/m1/s1
4.3 InChlKey
BAZRWWGASYWYGB-SNVBAGLBSA-N
4.4 Canonical SMILES
C1CC(CN(C1)C2=C3C(=CNC3=NC=C2Br)NC(=O)C4CC4)N
4.5 lsomeric SMILES
C1C[C@H](CN(C1)C2=C3C(=CNC3=NC=C2Br)NC(=O)C4CC4)N
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
