3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
-0.1433 3.7131 -0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3724 -2.7645 -0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0377 2.9152 1.8650 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9836 -1.1436 -2.5236 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.7108 0.8205 -1.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7957 -0.6437 0.2866 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5909 -1.4306 0.8082 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7656 -1.7589 -0.5771 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4944 -0.4129 -1.6306 N 0 3 0 0 0 0 0 0 0 0 0 0
1.2316 0.4995 0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8166 1.5917 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9970 -1.7438 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4558 -1.6591 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2422 -0.6810 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2912 -1.0842 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6648 -1.0046 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9939 -2.1543 1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2028 -1.4997 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3674 -2.0744 1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 2.7950 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9894 0.4010 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3621 0.3751 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1032 -1.7486 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9375 -0.7166 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7527 4.9106 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1286 -1.3186 2.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0745 5.8173 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8696 0.8695 1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3363 0.1953 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0919 1.2174 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6928 1.9427 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8697 -0.7095 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3516 -2.6057 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7529 -2.4781 2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5990 1.2892 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1902 -1.1574 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9828 1.2064 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5022 -2.6224 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0050 -0.7574 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0617 5.4176 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6739 4.6571 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6546 -0.5061 2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0232 -2.2537 2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1994 -1.0974 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5429 6.7445 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7507 5.3168 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1652 6.0648 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 12 2 0 0 0 0
3 20 2 0 0 0 0
4 9 1 0 0 0 0
5 9 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 18 1 0 0 0 0
7 26 1 0 0 0 0
7 36 1 0 0 0 0
8 14 1 0 0 0 0
8 23 2 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 20 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 21 2 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
19 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 27 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
M CHG 2 4 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate
4.2 InChl
InChI=1S/C18H20N4O5/c1-3-27-17(23)9-11-21(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)22(25)26/h4-8,10,12,19H,3,9,11H2,1-2H3
4.3 InChlKey
FYSFQBXGCDIVMA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC(=C(C=C2)NC)[N+](=O)[O-]
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
