3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
3.7162 -0.4615 0.4644 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4687 2.5210 0.0815 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3917 1.6521 -1.7143 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9485 -0.0214 -0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4408 -0.7430 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 0.3980 0.3747 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4566 -1.3410 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8490 -0.2935 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4122 -1.1524 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8984 1.0953 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8158 -1.5639 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2901 0.6305 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7389 1.5615 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4212 -2.5065 -1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 0.2247 2.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1727 -1.5533 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3545 0.7645 1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4569 -1.6968 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7288 -0.5713 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2549 0.4622 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5317 -1.1492 0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7852 -2.0394 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4235 -0.8793 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9416 1.4578 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6549 1.9501 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1871 -2.3654 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8269 -1.9377 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3172 0.3330 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0110 1.4435 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2547 -3.2768 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4638 -2.1801 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2731 -2.9640 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4037 1.1788 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9682 0.3849 2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4890 -0.4962 2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 3.2684 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 36 1 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-3-ethyl-2-morpholin-4-ylpentanoic acid
4.2 InChl
InChI=1S/C11H21NO3/c1-3-9(4-2)10(11(13)14)12-5-7-15-8-6-12/h9-10H,3-8H2,1-2H3,(H,13,14)/t10-/m1/s1
4.3 InChlKey
TXDUCGUOBULJKP-SNVBAGLBSA-N
4.4 Canonical SMILES
CCC(CC)[C@H](C(=O)O)N1CCOCC1
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
