3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-4.6870 0.7844 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7462 -1.4486 -2.0251 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7440 -1.9009 1.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1227 2.3015 -1.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7491 0.5486 0.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5502 -0.5181 -0.0381 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3335 0.1878 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9316 -0.9391 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3612 1.3010 1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8851 0.2262 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5606 -0.8567 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1717 -0.4896 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3261 0.7438 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6396 -1.3764 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9578 -1.0274 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6445 1.0927 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 0.2072 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5000 -2.8363 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9694 3.3964 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1135 0.6036 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3240 0.5955 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4594 -0.5601 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1361 -1.7365 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0577 -1.3530 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2766 1.7441 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2053 2.0989 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7431 1.0087 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9219 -0.1182 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3079 1.4361 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2499 -2.3388 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0847 -3.4510 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1878 -2.3164 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8338 -3.4892 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4970 3.2015 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9092 3.5848 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4018 4.2862 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5900 -0.3339 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2567 0.8203 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8444 1.4083 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 2 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
5 17 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
morpholin-4-yl-(3,4,5-trimethoxyphenyl)methanone
4.2 InChl
InChI=1S/C14H19NO5/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3
4.3 InChlKey
XWVOEFLBOSSYGM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCOCC2
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
