3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
6.0029 2.5255 0.3730 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8793 3.0642 0.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4422 1.5323 -1.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 -1.3179 0.8109 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1835 2.0437 -0.2433 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2692 -4.4925 0.5383 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8802 2.8231 -0.9788 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0411 -2.5329 1.1956 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9615 -0.1393 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 0.7676 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2916 0.1047 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0066 -1.1805 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3044 0.2218 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8089 -2.9101 2.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7606 -3.6735 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5615 1.5275 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6329 0.5848 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9117 1.9940 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4929 2.3700 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5529 -3.8168 -0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0825 1.6700 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4883 -0.0344 -0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8243 2.0324 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6229 2.4974 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3874 2.1361 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7931 0.4316 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2698 -4.8682 -1.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2427 1.5170 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5143 -5.5031 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7885 1.6660 2.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1458 2.6881 -2.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2181 -5.7319 -1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6032 2.0031 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 -2.3366 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6616 -2.0034 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1045 -0.4759 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2446 -3.1300 2.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1066 -2.0877 3.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3943 -3.7950 2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 3.3975 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3700 -3.1371 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4310 2.1632 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1559 -0.8790 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6964 2.9831 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4437 -0.0638 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 -5.0138 -2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3448 -6.1479 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9155 0.5858 2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5873 2.1647 2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8364 1.9539 2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5198 3.5837 -2.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5528 1.8295 -3.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9773 2.8044 -3.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0209 -6.5579 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7989 3.3842 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 23 1 0 0 0 0
2 33 1 0 0 0 0
2 55 1 0 0 0 0
3 33 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 10 1 0 0 0 0
5 19 2 0 0 0 0
6 15 1 0 0 0 0
6 29 2 0 0 0 0
7 24 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 34 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 35 1 0 0 0 0
13 16 2 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 20 2 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 40 1 0 0 0 0
20 27 1 0 0 0 0
20 41 1 0 0 0 0
21 25 1 0 0 0 0
21 42 1 0 0 0 0
22 26 2 0 0 0 0
22 43 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
25 28 2 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 32 2 0 0 0 0
27 46 1 0 0 0 0
28 33 1 0 0 0 0
29 32 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
4.2 InChl
InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1
4.3 InChlKey
AMSUHYUVOVCWTP-INIZCTEOSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C)C2=CC3=C(C(=CN3C(C)C4=CC=CC=N4)C5=CC=C(C=C5)C(=O)O)N=C2
4.5 lsomeric SMILES
CC1=C(C(=NO1)C)C2=CC3=C(C(=CN3[C@@H](C)C4=CC=CC=N4)C5=CC=C(C=C5)C(=O)O)N=C2
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
