3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
-3.5141 -0.2906 0.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 -0.9119 0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0681 -2.6268 -1.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6559 2.3742 -0.7339 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2363 2.2370 1.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9536 -1.5177 0.7564 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1989 -2.2501 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2355 -1.6043 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 -0.0503 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2516 -1.0585 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2965 1.2132 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2486 -0.3761 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0724 -1.7687 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2615 2.1507 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2136 0.5614 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4863 0.3553 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2200 1.8248 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7510 1.7384 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5457 -2.2536 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0134 -3.2822 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1547 -2.2008 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8654 -1.5551 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9561 -0.9066 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6553 -2.0743 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 -0.7702 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5535 1.4797 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2527 -1.3563 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4226 -0.2122 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1109 0.4391 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2662 3.1345 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9597 0.3081 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9712 2.5548 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8470 3.2810 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 13 2 0 0 0 0
4 18 1 0 0 0 0
4 33 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 15 2 0 0 0 0
12 27 1 0 0 0 0
14 17 2 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(phenylmethoxycarbonylamino)ethoxy]acetic acid
4.2 InChl
InChI=1S/C12H15NO5/c14-11(15)9-17-7-6-13-12(16)18-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,16)(H,14,15)
4.3 InChlKey
MBFFUILDSABICM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)NCCOCC(=O)O
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
