3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 81 0 1 0 0 0 0 0999 V2000
-1.4776 -1.7309 -1.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1432 0.2726 -0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1090 -1.0788 -2.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5116 0.7322 -2.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9898 -0.2189 -0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9583 3.3419 0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5827 -1.7604 2.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6719 -2.3159 1.4451 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7277 1.5056 2.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6349 -1.5553 -0.4774 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1433 0.9181 -0.0888 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8154 -2.7891 0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9976 -2.0433 0.1931 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2109 -0.6528 -0.1555 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2440 2.5976 0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5595 -1.8793 0.1719 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2106 0.0647 0.5057 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1295 -2.0898 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0132 0.8122 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4745 -3.0403 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1632 -1.4310 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 -1.3276 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7873 1.3413 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1842 -1.4079 -1.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8627 0.6490 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7829 -2.1603 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7882 -0.8817 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1310 2.1704 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7436 -0.9067 -1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0277 1.5298 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7087 -1.5254 0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2188 1.5674 1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8315 0.2131 -1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8605 3.2310 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1183 -0.6837 -1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6996 1.9444 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0832 -1.3025 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8908 1.9820 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1241 0.8335 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0250 4.1248 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0252 -1.3710 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0422 2.2612 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4660 -0.8839 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4046 2.9436 1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9569 -0.9472 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1458 0.4852 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1231 -3.1497 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0551 -1.5568 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5748 0.3498 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3095 1.8346 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 -3.9536 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4763 -3.2245 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1753 -1.6272 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0298 -1.9230 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0729 -3.0701 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0658 -2.3938 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2874 -0.7372 -2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4027 1.3635 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2006 -1.8471 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7747 1.4523 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1478 1.0230 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0337 -0.4165 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1225 3.8381 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 2.4195 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6318 -0.3792 -2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1364 2.0530 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5524 -1.4204 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5069 2.1955 2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6070 1.3914 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9593 1.5231 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5196 4.5009 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 4.9875 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1018 -1.7561 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5387 -0.2299 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1105 2.2446 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3220 3.8138 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 24 2 0 0 0 0
4 25 2 0 0 0 0
5 39 1 0 0 0 0
5 43 1 0 0 0 0
6 40 1 0 0 0 0
6 44 1 0 0 0 0
7 26 2 0 0 0 0
8 41 2 0 0 0 0
9 42 2 0 0 0 0
10 18 1 0 0 0 0
10 22 1 0 0 0 0
10 24 1 0 0 0 0
11 19 1 0 0 0 0
11 23 1 0 0 0 0
11 25 1 0 0 0 0
12 20 1 0 0 0 0
12 26 1 0 0 0 0
12 55 1 0 0 0 0
13 21 1 0 0 0 0
13 26 1 0 0 0 0
13 56 1 0 0 0 0
14 27 1 0 0 0 0
14 33 1 0 0 0 0
14 41 1 0 0 0 0
15 28 1 0 0 0 0
15 34 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 29 2 0 0 0 0
22 31 1 0 0 0 0
23 30 2 0 0 0 0
23 32 1 0 0 0 0
27 35 2 0 0 0 0
27 37 1 0 0 0 0
28 36 2 0 0 0 0
28 38 1 0 0 0 0
29 35 1 0 0 0 0
29 57 1 0 0 0 0
30 36 1 0 0 0 0
30 58 1 0 0 0 0
31 37 2 0 0 0 0
31 59 1 0 0 0 0
32 38 2 0 0 0 0
32 60 1 0 0 0 0
33 39 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 40 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
41 43 1 0 0 0 0
42 44 1 0 0 0 0
43 73 1 0 0 0 0
43 74 1 0 0 0 0
44 75 1 0 0 0 0
44 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-bis[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]urea
4.2 InChl
InChI=1S/C29H32N6O9/c36-25-17-41-11-9-32(25)19-1-5-21(6-2-19)34-15-23(43-28(34)39)13-30-27(38)31-14-24-16-35(29(40)44-24)22-7-3-20(4-8-22)33-10-12-42-18-26(33)37/h1-8,23-24H,9-18H2,(H2,30,31,38)/t23-,24-/m0/s1
4.3 InChlKey
RMYVVSKNFAMRGJ-ZEQRLZLVSA-N
4.4 Canonical SMILES
C1COCC(=O)N1C2=CC=C(C=C2)N3CC(OC3=O)CNC(=O)NCC4CN(C(=O)O4)C5=CC=C(C=C5)N6CCOCC6=O
4.5 lsomeric SMILES
C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)NC[C@H]4CN(C(=O)O4)C5=CC=C(C=C5)N6CCOCC6=O
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
