3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
0.7700 -0.5969 -2.2012 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4859 2.3072 0.4929 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2111 0.2595 -2.3110 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5529 2.0216 1.4964 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4075 0.9521 -3.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1438 -1.6224 -0.3839 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8989 0.6401 -0.2458 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1011 -0.1793 -0.2857 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1239 -0.6524 -1.7347 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0591 0.3713 -1.4053 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0650 -1.2934 0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3296 -0.1611 -1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7239 1.6855 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8931 0.2744 -2.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7528 3.4016 1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4503 -2.5055 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6460 -1.0997 1.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5822 -0.8936 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3614 0.0789 -2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4169 -3.5283 1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6127 -2.1225 2.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3192 4.4696 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1342 3.9500 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7298 2.8832 2.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8633 -1.3847 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6425 -0.4120 -1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9982 -3.3367 2.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8935 -1.1439 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3310 -2.3627 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9691 0.4543 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5224 -1.6591 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 1.3063 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9766 -2.6885 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1315 -0.1610 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8169 -1.0734 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1776 0.6464 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9355 -4.4727 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0656 -1.9737 3.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2811 4.2497 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0044 5.4254 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5092 4.6297 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4130 4.7946 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1669 4.2791 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8982 3.1706 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2694 2.7025 3.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1943 3.6108 3.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2865 1.9427 2.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9906 -1.9388 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4409 -0.2214 -2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9714 -4.1329 3.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7325 0.8605 -2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7316 -3.2795 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1509 -1.7427 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3821 -2.6678 0.8535 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 13 1 0 0 0 0
2 15 1 0 0 0 0
3 14 1 0 0 0 0
3 51 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
18 25 1 0 0 0 0
18 35 1 0 0 0 0
19 26 2 0 0 0 0
19 36 1 0 0 0 0
20 27 2 0 0 0 0
20 37 1 0 0 0 0
21 27 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 28 2 0 0 0 0
25 48 1 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
4.2 InChl
InChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-17(14-8-6-5-7-9-14)18(20(24)25)28-19(23)15-10-12-16(27-4)13-11-15/h5-13,17-19H,1-4H3,(H,24,25)/t17-,18+,19?/m0/s1
4.3 InChlKey
MSVWUXLRSKRKFZ-PAMZHZACSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1C(C(OC1C2=CC=C(C=C2)OC)C(=O)O)C3=CC=CC=C3
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1[C@H]([C@@H](OC1C2=CC=C(C=C2)OC)C(=O)O)C3=CC=CC=C3
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
