3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 1 0 0 0 0 0999 V2000
-1.7293 -0.8954 0.6685 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0188 0.8060 -0.4191 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.0861 -1.0326 -0.9039 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5625 1.5054 1.6743 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4284 -0.3914 0.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9899 -0.1291 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 -0.1468 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5071 0.6790 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0835 0.6685 -1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1790 0.8884 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8459 -0.3911 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4146 -1.5400 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8321 -1.4357 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2926 -0.2114 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6610 0.1841 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8146 0.5179 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2189 0.9244 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4619 -1.0791 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1396 1.2495 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5152 1.2338 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1947 1.5982 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2203 0.6592 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8635 -2.4284 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4731 -2.2266 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0020 -1.2114 -0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0732 2.3082 1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6446 0.9053 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8092 0.2528 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3243 1.9398 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 5 1 0 0 0 0
3 25 1 0 0 0 0
4 10 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 8 2 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
15 16 3 0 0 0 0
16 17 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol
4.2 InChl
InChI=1S/C13H12O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,10,14-15H,8H2,1H3
4.3 InChlKey
RVVLUQPXASICPK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC#CC1=CC=C(S1)C2=CC=C(S2)C(CO)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 |
| 漏芦 |
Uniflower Swisscentaury Root |
Radix Rhapontici |
7. 相关靶点
8. 相关疾病
