3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-3.7910 1.3148 0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1863 1.1959 -1.3243 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4655 -0.9726 0.5571 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3923 -0.9671 -0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8134 1.3354 0.2695 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5506 -1.7380 -0.1346 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0983 -1.7450 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9871 -0.6926 0.2043 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6264 -1.5409 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0915 -1.1636 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0310 -2.1476 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8629 -0.7453 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6720 -1.9591 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5040 -0.5566 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6839 0.6992 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3461 0.0934 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6963 -0.1832 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5556 0.8965 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0236 2.1910 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2445 -1.4678 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9122 0.6379 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6663 2.3512 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4344 2.6534 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3497 -0.6780 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4455 3.1885 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2575 -1.7396 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3851 -2.7515 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8594 -0.7062 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6162 -2.7674 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3120 -0.2714 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2210 -2.4366 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0721 0.0566 -1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8415 -1.6417 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9869 -0.3173 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6383 -1.8988 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6465 3.0573 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6490 -2.3552 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6154 1.4381 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2157 3.3384 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9797 2.6554 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3325 3.2809 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3936 -0.9194 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1504 4.2128 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5489 2.5602 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8785 3.1746 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 15 2 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
3 33 1 0 0 0 0
4 8 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 16 2 0 0 0 0
5 22 1 0 0 0 0
6 20 2 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 15 1 0 0 0 0
8 28 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 24 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-2-amino-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate
4.2 InChl
InChI=1S/C19H20N4O2/c1-2-25-19(24)17(20)11-13-3-5-15(6-4-13)23-18-16-12-21-9-7-14(16)8-10-22-18/h3-10,12,17H,2,11,20H2,1H3,(H,22,23)/t17-/m0/s1
4.3 InChlKey
GBULTAVXJRJYDK-KRWDZBQOSA-N
4.4 Canonical SMILES
CCOC(=O)C(CC1=CC=C(C=C1)NC2=NC=CC3=C2C=NC=C3)N
4.5 lsomeric SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)NC2=NC=CC3=C2C=NC=C3)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
