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
1.4040 -3.4372 0.6648 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0938 -1.7103 -0.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1675 -0.8878 1.9771 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0204 1.0074 2.0438 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3211 -1.8565 0.4128 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8390 -1.0942 -0.6428 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4124 -0.3105 -2.3826 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0610 1.4102 -2.0293 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7577 -0.4481 0.5431 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7814 -0.0819 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3756 -2.8575 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3491 -2.4504 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3021 -0.1773 1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9848 -2.2880 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2091 -0.8593 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0029 -1.2289 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6518 0.5196 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7435 -0.6586 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7274 0.3423 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5580 -1.0514 -1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1317 0.5420 -1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9339 1.3511 -1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7891 0.9899 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3447 1.1227 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3564 2.6614 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2116 2.3003 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3149 2.0383 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4953 3.1361 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6221 2.1344 -1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9716 1.8424 2.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1003 0.2164 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 0.9197 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 -0.0612 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8992 -2.9577 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9367 -3.8332 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8482 -2.4516 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1774 -3.1640 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1879 -0.7820 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 -0.4128 2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5755 0.8770 2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9056 -1.7820 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8286 0.9908 -2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5732 0.3465 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4992 -0.3816 -3.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5770 3.3123 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3199 2.6698 2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8239 2.6666 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8241 4.1563 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3763 2.8431 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0934 1.8017 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3251 2.8755 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 1.4991 3.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 24 1 0 0 0 0
4 30 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 44 1 0 0 0 0
8 21 2 0 0 0 0
8 29 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
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 24 2 0 0 0 0
20 41 1 0 0 0 0
22 25 1 0 0 0 0
22 42 1 0 0 0 0
23 26 2 0 0 0 0
23 43 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 45 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 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
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
4.2 InChl
InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1
4.3 InChlKey
OKGPFTLYBPQBIX-CQSZACIVSA-N
4.4 Canonical SMILES
CC1CN(CCN1C(=O)C(=O)C2=CNC3=NC=CC(=C23)OC)C(=O)C4=CC=CC=C4
4.5 lsomeric SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=NC=CC(=C23)OC)C(=O)C4=CC=CC=C4
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
