3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
26 26 0 1 0 0 0 0 0999 V2000
2.5870 -1.3583 -0.3603 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6243 -1.1509 -0.4692 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.1580 -0.8719 0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3517 0.9806 -0.7326 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2370 0.2515 0.4116 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8858 0.7830 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3868 1.1796 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2865 -0.1268 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6758 0.3883 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7201 0.4924 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8114 -0.5299 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1579 -0.0374 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 0.1111 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7224 1.7676 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8798 0.9477 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3313 2.1143 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3157 1.4622 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1690 -1.1117 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2677 -0.2916 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8241 1.3858 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7153 0.5158 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5526 1.0570 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8960 0.3854 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8331 -0.5840 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6554 -1.5359 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0354 -0.5569 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
2 10 1 0 0 0 0
3 12 1 0 0 0 0
3 26 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(dithiolan-3-yl)pentanoic acid
4.2 InChl
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
4.3 InChlKey
AGBQKNBQESQNJD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CSSC1CCCCC(=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
中文名称 |
英文名称 |
拉丁文名称 |
北美鹅掌楸 |
Yellow Poplar |
Liriodendron tulipifera |
紫菜 |
Laver |
Porphyra tenera |
7. 相关靶点
8. 相关疾病