3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
-2.0701 -2.6702 -0.0649 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3729 -1.7733 0.5218 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6829 1.8552 1.5584 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1273 2.6179 -1.3745 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.2873 0.9886 -2.2987 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0158 1.2853 0.5684 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0262 0.3295 0.4369 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 1.9548 -1.5231 N 0 3 0 0 0 0 0 0 0 0 0 0
3.1482 -0.1699 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2425 -0.9437 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6408 -2.3831 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4020 -3.3597 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0737 -1.0171 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 -1.9517 -1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0264 -1.6878 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1276 -0.6370 1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2112 1.9622 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8244 1.7696 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3038 1.5072 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3394 2.3232 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0288 -0.4488 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1662 -0.4786 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3692 -4.2414 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1876 -3.7055 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6288 -0.4667 -2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6224 -2.2689 -2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0573 -1.1868 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1348 -2.3682 2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0870 -0.1071 2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1161 -1.1039 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0964 1.6453 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3900 1.7687 2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1255 3.0455 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9220 1.2778 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6906 2.8428 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8742 1.6072 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4917 0.1132 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2782 3.3894 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2410 2.1413 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 19 2 0 0 0 0
4 8 1 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
7 37 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 13 2 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
M CHG 2 4 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroacetamide
4.2 InChl
InChI=1S/C12H19N3O4S/c1-14(2)7-10-3-4-11(19-10)9-20-6-5-13-12(16)8-15(17)18/h3-4H,5-9H2,1-2H3,(H,13,16)
4.3 InChlKey
PFYRWZJFERNHFP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CC1=CC=C(O1)CSCCNC(=O)C[N+](=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
