3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
-4.4463 0.4069 0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2452 1.7436 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7421 0.7881 -0.7432 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1195 1.1868 1.4418 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0444 1.4675 0.5270 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5932 -0.2078 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3087 -0.0190 1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6681 -0.5423 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4922 -1.2812 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5261 0.8971 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8776 0.3886 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9318 1.1097 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -1.5354 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2324 -2.0003 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8384 2.6690 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2457 -2.5090 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7665 -2.9738 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5054 -3.2282 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1164 2.4389 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0299 1.4109 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6665 -0.2101 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6474 0.3497 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6946 -0.9930 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0213 -1.5679 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2594 -0.5248 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0443 0.9198 2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2450 1.9283 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6481 1.4124 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6483 0.0197 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0666 -0.9834 -2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7663 -1.8376 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2541 0.8612 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0706 3.0019 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2367 3.4464 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8233 -2.7051 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 -3.5321 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2846 -3.9848 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6779 3.3745 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8497 2.0991 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1394 -0.6519 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1413 -0.9980 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4410 0.2450 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 2 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 20 2 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 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 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[(4-phenyloxane-4-carbonyl)amino]propanoate
4.2 InChl
InChI=1S/C16H21NO4/c1-20-14(18)7-10-17-15(19)16(8-11-21-12-9-16)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,17,19)
4.3 InChlKey
KVXRJHJVQXWUHE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CCNC(=O)C1(CCOCC1)C2=CC=CC=C2
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
