3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
2.5596 -2.9207 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0307 -1.4705 -1.5535 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3942 -2.0063 1.7634 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7953 3.8664 0.8647 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4991 -0.9063 0.0951 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6268 -1.5939 -0.4907 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1659 -0.1042 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -0.6901 -1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7666 -0.1353 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1792 0.6153 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7527 -0.9052 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5620 0.6559 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0262 0.5269 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5527 -2.1910 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5662 1.3938 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3134 1.7221 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3335 0.4540 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9080 2.8443 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9282 1.5763 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2155 2.7715 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4873 -3.5030 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2253 -2.4493 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1211 0.3894 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5077 -1.1306 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6978 -0.3565 -2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1579 -1.2681 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3961 0.8892 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8090 -0.5993 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2413 0.1051 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8333 1.6379 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3585 -0.4023 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9199 -0.3649 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5005 1.1526 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2535 2.4292 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5479 1.4099 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6751 0.9048 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2946 1.7930 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9046 -0.4672 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3477 3.7726 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9478 1.5068 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2376 -4.0523 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9721 -4.2030 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9904 -2.7206 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6990 3.6369 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 11 2 0 0 0 0
3 14 2 0 0 0 0
4 20 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoate
4.2 InChl
InChI=1S/C16H23NO4/c1-3-4-5-6-15(19)17-14(16(20)21-2)11-12-7-9-13(18)10-8-12/h7-10,14,18H,3-6,11H2,1-2H3,(H,17,19)/t14-/m0/s1
4.3 InChlKey
GBTVWZMJUZJPBU-AWEZNQCLSA-N
4.4 Canonical SMILES
CCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC
4.5 lsomeric SMILES
CCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)OC
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
