3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
0.3365 -3.1844 -0.1808 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.2833 1.0416 -2.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5089 0.4150 2.8701 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.5308 1.5245 1.2641 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1911 -2.0429 0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1134 2.6042 -0.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9912 0.5776 0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2618 0.3359 -1.1846 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0875 0.4887 1.7779 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.2458 -0.7717 1.0039 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5383 -0.6194 -0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7541 -1.0169 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2839 -0.8586 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0501 -0.3397 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6360 0.2797 -1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8934 -1.3644 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3650 0.9922 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2506 -1.0573 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7220 1.2993 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6649 0.2745 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7328 -2.5237 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3930 3.2098 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5266 0.7363 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 -1.5633 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6721 -1.5524 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3425 -0.3833 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9697 -2.0467 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3677 -0.7000 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1056 -1.7781 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7576 1.0206 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3416 1.8154 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4003 -1.7731 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9459 -2.7770 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3146 -3.4248 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2090 2.6854 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6992 4.2443 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4983 3.2126 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4215 -0.1895 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0298 1.5601 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5905 0.9717 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 15 2 0 0 0 0
3 9 1 0 0 0 0
4 9 2 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
M CHG 2 3 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
(5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one
4.2 InChl
InChI=1S/C14H17BrN2O6/c1-21-9-6-7(11(15)14(23-3)13(9)22-2)12-8(17(19)20)4-5-10(18)16-12/h6,8,12H,4-5H2,1-3H3,(H,16,18)/t8-,12-/m0/s1
4.3 InChlKey
XUYCOOVBDZXMHA-UFBFGSQYSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C(=C1)[C@H]2[C@H](CCC(=O)N2)[N+](=O)[O-])Br)OC)OC
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
