3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
-5.1304 -1.7550 -1.3453 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.8500 -0.0524 0.9163 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3391 0.2015 -2.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2726 2.5274 1.4072 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0920 -1.4602 0.9689 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0755 -1.7570 0.6232 O 0 5 0 0 0 0 0 0 0 0 0 0
3.1204 -2.7273 0.3892 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4163 0.4100 -0.2228 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8484 -1.7055 0.3660 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.0376 0.3982 0.2281 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1230 0.9477 -0.8878 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3526 0.8587 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9306 1.1554 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9040 -0.3709 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1227 2.0090 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2657 -0.4527 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3351 -0.5355 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4843 1.9271 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0559 0.6964 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7030 -0.3148 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7877 -0.6521 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3995 1.9849 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6089 0.7222 2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0861 1.0975 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7211 1.1848 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2781 -1.2588 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 2.9730 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2882 0.2486 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0992 2.8220 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1199 0.6708 0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1813 2.9417 2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7374 0.5523 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 28 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 17 2 0 0 0 0
6 9 1 0 0 0 0
7 9 2 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 18 2 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 32 1 0 0 0 0
M CHG 2 6 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(3-nitrophenyl)propan-2-yl]acetamide
4.2 InChl
InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-2-1-3-7(4-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1
4.3 InChlKey
FTMJFHVKAXPFIY-RKDXNWHRSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(C(CO)NC(=O)C(Cl)Cl)O
4.5 lsomeric SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)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
