3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-1.6574 -1.1232 -2.4323 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4300 2.9833 -0.8756 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5785 4.1734 1.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4768 1.7820 -0.9876 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1843 2.0357 -0.9622 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2223 -1.3550 -1.0724 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6656 -3.4508 -0.0938 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8213 -0.4930 -0.2324 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9772 -1.9926 1.4501 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9058 -1.1344 0.2493 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0135 -1.9007 -2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1324 -1.9683 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8421 -3.1447 -1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5344 -2.8731 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3373 0.2987 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1244 -0.9999 -1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2037 -0.0820 -0.3265 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9394 -0.1813 1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3823 -1.6061 1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2217 0.9178 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8407 0.9932 1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8927 -2.8868 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5834 2.2231 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1562 -2.5175 1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1597 -1.6355 2.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1909 1.3563 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2228 2.3146 1.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0973 2.9028 0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4218 4.2178 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6233 3.1463 -1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2149 -1.4663 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6696 -1.0947 -2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3563 -2.1458 -3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5468 -3.3747 -2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1772 -4.0068 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7054 -0.6812 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8458 0.4370 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3155 0.2415 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0398 -1.9991 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3420 -0.2930 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2261 -4.1648 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6320 0.4104 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1550 0.5091 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7355 -3.1746 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3762 -2.0800 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7366 -2.7454 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4333 -3.4822 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5442 -1.2753 3.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4912 -2.6519 2.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0490 -0.9998 2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8426 2.8532 2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0698 5.0219 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4469 4.4441 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6907 3.3561 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1339 3.3085 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2094 3.8145 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 23 1 0 0 0 0
2 29 1 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 26 1 0 0 0 0
4 30 1 0 0 0 0
5 26 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
7 41 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 40 1 0 0 0 0
9 12 1 0 0 0 0
9 22 2 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 27 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 28 2 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate
4.2 InChl
InChI=1S/C21H26N4O5/c1-12(2)8-15(20(26)28-3)24-21(27)25-7-6-14-18(23-10-22-14)19(25)13-4-5-16-17(9-13)30-11-29-16/h4-5,9-10,12,15,19H,6-8,11H2,1-3H3,(H,22,23)(H,24,27)/t15-,19?/m0/s1
4.3 InChlKey
FHIWAZQJPMPGNS-FUKCDUGKSA-N
4.4 Canonical SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)N1CCC2=C(C1C3=CC4=C(C=C3)OCO4)N=CN2
4.5 lsomeric SMILES
-
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
