3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 1 0 0 0 0 0999 V2000
4.5147 0.9647 -0.6893 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 0.7936 1.7467 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1042 -1.9897 -2.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8683 1.4497 -0.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4952 1.1760 -0.3563 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9789 -1.0157 -0.4467 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3949 -1.5581 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4253 -0.4843 0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0506 -2.0858 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3752 -0.5430 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0281 -0.0999 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3605 -1.5601 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8601 -0.5614 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7638 -1.1592 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2549 -0.0965 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3400 -1.1564 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1055 2.0865 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7478 -1.3110 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3244 3.4769 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8558 -2.3382 1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0391 2.8470 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5191 3.1649 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9885 -0.1895 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7734 -1.9088 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3639 -2.4442 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9857 0.4085 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 -1.2273 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0170 -2.9722 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4055 -2.3939 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0325 -0.2618 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1926 -1.4432 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7082 -2.0682 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4654 -0.4860 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9763 -2.1215 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2017 -0.8982 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2756 0.9562 2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0484 1.7220 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3668 2.1362 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8812 -1.6131 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0855 -0.3480 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3966 3.8992 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6787 4.1489 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0782 3.4742 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7495 -2.0431 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5350 -3.3217 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1314 -2.4339 2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5514 3.3857 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5837 3.1543 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0221 2.6220 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9903 2.8498 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6876 4.2367 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 11 1 0 0 0 0
2 36 1 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 21 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 13 2 0 0 0 0
12 13 1 0 0 0 0
13 15 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
4.2 InChl
InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3/b18-14+
4.3 InChlKey
CSPPKDPQLUUTND-NBVRZTHBSA-N
4.4 Canonical SMILES
CCCC(=NOCC)C1=C(CC(CC1=O)CC(C)SCC)O
4.5 lsomeric SMILES
CCC/C(=N\OCC)/C1=C(CC(CC1=O)CC(C)SCC)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
