3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-4.7538 -1.2401 -1.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5605 2.5472 -0.5403 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4697 3.3918 1.5966 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5112 -0.7277 1.0505 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6342 0.2938 0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7522 -0.9765 0.1962 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4723 0.9335 -0.9717 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7311 -2.2976 0.6149 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3034 1.1490 1.2582 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3846 0.4331 2.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8258 -2.1776 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0249 0.0593 1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6992 -2.8021 -2.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6935 -3.2462 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1502 -1.4272 -1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7282 2.4863 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8354 -1.1791 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0400 0.9537 1.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7095 -0.5723 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4838 -0.6290 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4190 -1.5234 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2944 0.6095 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8077 -0.2122 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1191 -0.6691 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1555 0.1105 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0396 3.7804 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8291 1.3008 -1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4630 -1.8534 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4760 -0.3319 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4921 1.6594 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9155 3.6820 -2.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7039 -1.5250 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2468 1.3883 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2424 1.0675 3.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8776 -0.4755 2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0388 0.3188 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4890 -3.5358 -2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7461 -2.0317 -3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7291 -3.2993 -2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3186 -4.1145 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0065 -2.9248 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6567 -3.5921 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9754 -2.0376 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1304 -0.4913 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 -1.1742 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6562 -1.8856 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0904 1.9188 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5527 -2.4913 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1114 1.3175 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8419 -1.9701 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7186 4.5992 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0542 3.9684 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5938 1.9371 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 -2.5081 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3107 0.2349 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1984 2.5746 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2533 2.8555 -2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8901 3.4749 -3.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5190 4.6099 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7133 -1.9016 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 16 2 0 0 0 0
4 19 2 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 36 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
6 50 1 0 0 0 0
7 23 2 0 0 0 0
7 30 1 0 0 0 0
8 28 2 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
17 21 1 0 0 0 0
17 46 1 0 0 0 0
18 22 2 0 0 0 0
18 47 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 28 1 0 0 0 0
25 27 1 0 0 0 0
25 29 1 0 0 0 0
26 31 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 30 2 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
29 32 2 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate
4.2 InChl
InChI=1S/C24H28N4O4/c1-5-31-22(29)20(28-23(30)32-24(2,3)4)14-16-6-8-18(9-7-16)27-21-19-15-25-12-10-17(19)11-13-26-21/h6-13,15,20H,5,14H2,1-4H3,(H,26,27)(H,28,30)/t20-/m0/s1
4.3 InChlKey
PIRRAPMUWFDWNS-FQEVSTJZSA-N
4.4 Canonical SMILES
CCOC(=O)C(CC1=CC=C(C=C1)NC2=NC=CC3=C2C=NC=C3)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)NC2=NC=CC3=C2C=NC=C3)NC(=O)OC(C)(C)C
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
