3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
-3.6437 1.4404 -0.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2069 -3.1285 -0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1157 -2.3140 1.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1781 0.0596 0.0776 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0569 -0.7328 -0.4228 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2430 1.3601 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 -0.6630 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4271 2.1635 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6022 0.1882 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 -0.0232 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0546 -2.1169 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4215 0.7532 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2736 -0.1634 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 1.4081 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4872 0.4915 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6679 1.2772 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1850 -0.8661 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3717 1.2110 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3519 1.9774 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4624 -1.6023 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6125 -0.8955 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 2.4081 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5138 3.1065 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5530 -0.3225 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5239 0.3643 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6476 0.8544 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1443 -0.7745 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7782 2.0150 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2918 0.3890 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6134 1.7858 0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1778 -4.0068 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 31 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-morpholin-4-yl-2-phenylacetic acid
4.2 InChl
InChI=1S/C12H15NO3/c14-12(15)11(10-4-2-1-3-5-10)13-6-8-16-9-7-13/h1-5,11H,6-9H2,(H,14,15)
4.3 InChlKey
OZJNQHRPTQSJDF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C(C2=CC=CC=C2)C(=O)O
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
