3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
6.6639 0.5328 1.4343 S 0 0 0 0 0 0 0 0 0 0 0 0
8.5819 1.2585 1.4372 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 -0.2916 -1.2905 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2365 -1.1446 2.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2750 1.6053 -0.6652 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5397 -2.1138 0.0565 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5465 0.2116 -0.3526 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1203 0.4107 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1590 -0.5811 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5289 1.1716 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7301 -0.3942 -0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8855 1.0887 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7513 -1.3917 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3110 -1.1870 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9626 -2.1088 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6404 -1.2307 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8645 -0.4824 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7137 -1.0034 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1615 0.7403 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8596 -0.3019 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3075 1.4419 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1566 0.9208 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5179 2.8489 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8625 -0.8232 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7823 1.4382 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 0.2693 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4891 -1.6064 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1384 -0.4616 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1531 2.2040 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6378 0.9140 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7160 -0.5021 -1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3953 0.6281 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3650 0.1233 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5565 1.8800 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0478 -2.4133 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7825 -1.3106 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1633 -2.8095 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1444 -1.7395 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3322 -3.1332 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5161 -1.9607 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5079 1.1624 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5194 -0.7142 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4775 2.3855 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7282 3.5773 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6779 2.7123 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4473 3.2555 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
2 12 1 0 0 0 0
3 14 2 0 0 0 0
4 16 2 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(3S)-dithiolan-3-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]pentanamide
4.2 InChl
InChI=1S/C17H23NO3S2/c1-21-14-8-6-13(7-9-14)16(19)12-18-17(20)5-3-2-4-15-10-11-22-23-15/h6-9,15H,2-5,10-12H2,1H3,(H,18,20)/t15-/m0/s1
4.3 InChlKey
TYYLUAWCFFFION-HNNXBMFYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(=O)CNC(=O)CCCC[C@H]2CCSS2
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
