3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 57 0 1 0 0 0 0 0999 V2000
-3.4746 0.0216 -0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3381 -3.2301 0.1779 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0916 -1.7530 0.4041 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4893 -1.8170 -0.0441 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6155 -0.4555 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4930 -0.9899 -0.7860 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2776 0.7743 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2058 0.9207 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4783 0.1022 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9213 0.1114 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3872 1.3281 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7224 0.9652 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6752 0.9856 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0720 2.5682 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 -2.1819 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9619 0.1011 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2971 -0.5545 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4115 0.1598 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1583 3.1377 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1956 0.9538 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1183 0.0750 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3371 0.2323 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4241 -0.8487 1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1068 -0.6064 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2208 -0.1790 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3661 -1.2379 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8466 -1.2723 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6954 0.5085 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5321 1.5601 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0592 1.5909 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3600 1.5664 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6406 -0.5599 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3268 -0.5441 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0640 -0.5330 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7799 -0.5546 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1405 0.5484 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9667 1.5784 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8807 1.6090 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5630 1.6237 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5930 1.6746 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7795 1.6065 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5117 2.3189 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3208 3.3463 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1374 -0.5420 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8007 -0.5562 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7623 -2.4107 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7461 3.4349 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9472 2.3992 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6120 4.0195 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0645 1.5847 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4036 1.6024 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0701 0.3165 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0416 1.0906 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3345 0.9866 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8188 -1.8090 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4383 -1.0006 2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0580 -0.4976 2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 15 2 0 0 0 0
3 24 2 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
4 46 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 15 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 18 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
16 20 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 24 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,5R)-2-[(E)-4-methyl-2-oxoundec-3-enylidene]-5-pentyl-1,3-oxazolidin-4-one
4.2 InChl
InChI=1S/C20H33NO3/c1-4-6-8-9-11-12-16(3)14-17(22)15-19-21-20(23)18(24-19)13-10-7-5-2/h14-15,18H,4-13H2,1-3H3,(H,21,23)/b16-14+,19-15+/t18-/m1/s1
4.3 InChlKey
IFYHOQUOFKVJCG-ASSKRNRISA-N
4.4 Canonical SMILES
CCCCCCC/C(=C/C(=O)/C=C/1\NC(=O)[C@H](O1)CCCCC)/C
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
