3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
1.3361 2.4540 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3111 -0.2632 -1.6177 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1251 -1.4314 -1.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8960 2.3962 0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7642 -0.7914 -1.3564 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3922 0.6433 0.4260 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5080 0.2541 0.5231 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0873 -1.9080 0.1878 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8894 -0.2244 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0256 -0.8057 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1349 -1.4272 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5660 -1.4986 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9788 0.2020 0.5149 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0621 1.0914 -0.3471 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4972 -0.0873 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4178 0.8685 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8003 -1.2772 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7481 1.9474 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6257 2.8222 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4241 -0.2456 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1443 0.4587 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2483 0.5351 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9506 0.9966 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6116 0.3302 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3138 0.7919 1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0951 -0.9945 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4607 -2.1304 1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8228 -2.7066 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1996 0.7255 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6933 -1.5085 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6955 -0.0709 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0631 -1.2104 2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5263 -2.3109 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9721 -2.5029 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2907 -0.8947 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7316 0.3243 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2826 0.9516 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7630 -1.5955 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4246 -1.9512 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8058 3.8450 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6690 2.8289 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9923 -0.9203 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1848 0.3699 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8181 0.3679 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8465 0.4311 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3240 1.2671 2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1868 0.0755 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7159 0.8977 2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9936 -2.3685 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1705 -3.1500 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0092 -1.4413 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5479 -2.0361 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8862 -2.4610 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4749 -2.5009 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6710 -3.7664 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 15 2 0 0 0 0
3 17 1 0 0 0 0
3 49 1 0 0 0 0
4 18 2 0 0 0 0
5 26 2 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
7 44 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 26 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(2R,3R)-4-[2-(dimethylamino)-2-oxoethyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]cyclobutanecarboxamide
4.2 InChl
InChI=1S/C20H27N3O5/c1-22(2)17(25)10-23-16(11-24)19(28-12-18(23)26)13-6-8-15(9-7-13)21-20(27)14-4-3-5-14/h6-9,14,16,19,24H,3-5,10-12H2,1-2H3,(H,21,27)/t16-,19-/m1/s1
4.3 InChlKey
YCWVSXDIXRBHBJ-VQIMIIECSA-N
4.4 Canonical SMILES
CN(C)C(=O)CN1[C@@H]([C@H](OCC1=O)C2=CC=C(C=C2)NC(=O)C3CCC3)CO
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
