3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-0.0406 2.4660 -1.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 3.7074 0.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9576 0.7120 2.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 -3.4146 -0.8015 O 0 5 0 0 0 0 0 0 0 0 0 0
5.4022 -1.7053 -0.9737 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3140 0.8517 0.4958 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3156 -2.2083 -0.5989 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.4731 1.7992 1.1837 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5312 1.0896 2.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5351 0.2146 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2132 2.7660 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2324 -1.1174 1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7363 0.7639 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5035 0.3810 1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1584 -1.9243 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6623 -0.0430 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3734 -1.3871 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2417 -0.6121 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5535 3.3398 -2.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0662 -1.5192 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0796 -0.5951 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1759 2.8699 -3.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7594 -2.4515 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7731 -1.5274 -1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6130 -2.4557 -1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1311 2.4204 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0085 0.4800 2.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0771 1.8377 2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9575 0.4775 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2898 -1.5458 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9748 1.8074 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8991 -2.9667 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5987 0.4095 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6432 3.3214 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1879 4.3606 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1872 -1.5327 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4644 0.1316 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9122 2.8641 -3.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5194 1.8434 -3.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6143 3.5170 -4.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4128 -3.1749 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6658 -1.5260 -3.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1542 -3.1806 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 11 2 0 0 0 0
3 14 2 0 0 0 0
4 7 1 0 0 0 0
5 7 2 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
M CHG 2 4 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-2-benzamido-3-(4-nitrophenyl)propanoate
4.2 InChl
InChI=1S/C18H18N2O5/c1-2-25-18(22)16(19-17(21)14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)20(23)24/h3-11,16H,2,12H2,1H3,(H,19,21)/t16-/m0/s1
4.3 InChlKey
BEZXGSZPWXRHIN-INIZCTEOSA-N
4.4 Canonical SMILES
CCOC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC=C2
4.5 lsomeric SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC=C2
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
