3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-4.8542 1.1011 0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2473 0.8494 -0.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3879 -0.0283 1.3655 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6231 -0.2480 -0.4393 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5493 0.3679 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0026 -0.6661 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7062 -1.3818 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5232 1.5397 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9415 0.5307 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2768 -0.9690 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5310 -1.7379 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2131 0.1734 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8557 -1.3565 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5379 0.5547 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3590 -0.2103 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7396 0.1887 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6054 1.2923 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5535 0.7589 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8067 -0.3698 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3174 -1.4483 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0742 -1.0729 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7601 -1.8205 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9942 -2.1709 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5147 1.9603 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2511 2.3428 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7174 1.2985 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9766 0.2094 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1513 -2.6335 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4061 0.7769 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4832 -1.9647 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8987 1.4581 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7096 2.0025 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8697 1.7967 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2726 0.4363 -0.5074 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 16 1 0 0 0 0
2 17 1 0 0 0 0
3 16 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 8 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-(morpholin-4-ylmethyl)benzoate
4.2 InChl
InChI=1S/C13H17NO3/c1-16-13(15)12-4-2-11(3-5-12)10-14-6-8-17-9-7-14/h2-5H,6-10H2,1H3
4.3 InChlKey
JENXYLLXQAOUJO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC=C(C=C1)CN2CCOCC2
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
