3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 43 0 1 0 0 0 0 0999 V2000
-2.9654 0.7752 -0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4079 -2.6527 -1.6818 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5425 -3.7760 0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8475 -0.1249 1.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3548 -0.7299 -0.2445 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6393 -0.4400 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6282 -0.9820 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8470 0.1883 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5659 -1.6718 0.5092 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8761 0.6938 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0937 1.5590 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1201 1.3106 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0836 -2.8090 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4288 -0.0358 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6675 2.4657 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5312 2.3909 -1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2124 0.6134 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1190 1.8237 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3864 1.4015 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -1.2441 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 0.3114 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1348 -1.6992 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2741 -0.1609 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5164 1.0205 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3188 -0.5521 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2133 -2.1126 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1843 -0.1387 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4007 1.4373 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1054 -0.5542 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5847 0.5695 1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8142 2.1496 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4003 3.2684 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 2.9317 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5872 1.9640 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3960 3.0210 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7143 3.0360 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7907 1.7435 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1667 1.1506 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0698 0.1616 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3318 -0.2075 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7853 2.5930 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0830 -3.3970 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0625 1.8168 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7703 0.6407 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 42 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 2 0 0 0 0
18 41 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
4.2 InChl
InChI=1S/C14H25NO4/c1-5-6-7-8-9-10-11(12(16)17)15-13(18)19-14(2,3)4/h5,11H,1,6-10H2,2-4H3,(H,15,18)(H,16,17)/t11-/m1/s1
4.3 InChlKey
ZVCMWNFQYIQWSY-LLVKDONJSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CCCCCC=C)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@H](CCCCCC=C)C(=O)O
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
