3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-5.3904 3.9569 -1.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2266 2.1262 0.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2896 1.3199 1.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8787 1.2933 1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1004 0.5772 -0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0911 -1.0070 0.6337 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2100 0.0244 1.2545 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8299 -2.7892 -0.6955 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3824 -2.1327 -0.7914 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0795 1.6606 0.7346 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5813 3.3669 0.1801 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4719 3.1675 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5376 4.2692 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2322 3.1277 -2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4635 1.1672 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6953 -1.1728 1.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0927 -2.1141 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7433 -2.0105 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1837 -2.8858 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8906 -3.0807 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9775 -3.8586 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3310 -3.9560 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6051 -1.4555 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9987 -0.1302 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8509 0.2613 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6454 -0.4061 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7357 -1.8567 -1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9411 -1.1892 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1357 -1.8815 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2571 0.5480 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8445 1.2005 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6090 2.5964 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1742 1.2635 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2575 3.8145 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8186 4.0487 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8418 2.2829 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5842 4.1270 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2686 5.3233 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5767 2.1137 -2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6365 3.4927 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5276 -1.6525 2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9554 -0.8964 2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1720 0.0207 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1836 -1.2392 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9462 -3.1645 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5549 -4.5472 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9492 -4.7130 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4960 -3.4614 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7997 -0.0499 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7017 -2.6814 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8209 -1.5220 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4202 -2.8930 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4716 1.3653 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7752 3.3201 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2736 2.8416 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5654 2.6666 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9936 1.4147 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 15 2 0 0 0 0
4 25 1 0 0 0 0
4 32 1 0 0 0 0
5 30 1 0 0 0 0
5 33 1 0 0 0 0
6 29 2 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 43 1 0 0 0 0
8 19 1 0 0 0 0
8 29 1 0 0 0 0
8 48 1 0 0 0 0
9 23 1 0 0 0 0
9 29 1 0 0 0 0
9 52 1 0 0 0 0
10 31 1 0 0 0 0
10 33 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 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 44 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
24 28 1 0 0 0 0
24 30 1 0 0 0 0
25 26 1 0 0 0 0
26 49 1 0 0 0 0
27 28 2 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
30 31 2 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
4.2 InChl
InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1
4.3 InChlKey
JBPUGFODGPKTDW-SFHVURJKSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)NC(=O)NC2=CC=CC(=C2)CNC(=O)OC3CCOC3)C4=CN=CO4
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)NC(=O)NC2=CC=CC(=C2)CNC(=O)O[C@H]3CCOC3)C4=CN=CO4
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
