3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-2.4134 -1.5714 -0.5082 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8320 -0.3138 0.6049 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8101 -2.2668 -0.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3768 1.2826 1.3473 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 -0.9121 1.4596 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1611 -1.0886 -0.2290 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0886 -2.0666 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8889 0.0481 0.3239 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3212 -0.1949 -0.1354 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4043 1.4123 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9983 -3.4345 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9453 -2.1957 -2.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2112 -1.3033 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3135 -0.0166 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2455 -0.4556 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2283 1.5490 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5946 2.5214 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 2.8037 -1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1490 3.7761 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9096 -0.4796 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7297 0.7453 1.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5121 -1.7563 1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4853 3.9172 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 -0.0281 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6273 0.4000 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8144 -4.0873 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0526 -3.9436 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1004 -3.3337 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7117 -2.8642 -2.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0868 -1.2259 -2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0383 -2.5798 -2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3761 0.7062 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0678 2.4259 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8227 -1.4299 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9864 -0.2938 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4912 0.2963 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2185 0.7921 2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4951 1.6821 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8092 0.7091 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8240 -1.8651 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5348 -1.7652 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4236 -2.6623 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1652 2.9143 -2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2915 4.6424 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0236 1.4210 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8327 4.8940 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 13 2 0 0 0 0
4 14 1 0 0 0 0
4 45 1 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 23 2 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
4.2 InChl
InChI=1S/C17H23NO5/c1-16(2,3)23-15(21)18-12(11-9-7-6-8-10-11)13(14(19)20)22-17(18,4)5/h6-10,12-13H,1-5H3,(H,19,20)/t12-,13+/m0/s1
4.3 InChlKey
VAHXMEZCPGHDBJ-QWHCGFSZSA-N
4.4 Canonical SMILES
CC1(N(C(C(O1)C(=O)O)C2=CC=CC=C2)C(=O)OC(C)(C)C)C
4.5 lsomeric SMILES
CC1(N([C@H]([C@@H](O1)C(=O)O)C2=CC=CC=C2)C(=O)OC(C)(C)C)C
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
