3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
-4.4454 -0.2137 -1.3468 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9244 -0.1528 -1.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7083 -0.3907 0.0535 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7350 0.9435 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7814 -1.3489 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7000 1.9643 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8029 -2.6690 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2863 1.4776 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4695 1.2598 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8614 0.7984 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3293 -0.0523 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8796 -0.4173 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9878 0.4098 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2350 -0.8352 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6694 -0.7734 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7270 -0.8665 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5838 0.7563 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7261 1.4028 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7723 -0.8880 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6100 -1.5456 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 2.8849 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9163 2.2375 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8300 -3.1677 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0561 -2.5210 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5523 -3.3394 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9330 1.3033 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7978 0.2632 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8124 1.4305 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3437 -0.3896 2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8599 -1.1644 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6470 -1.0303 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 3 1 0 0 0 0
2 27 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
10 13 3 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,3S)-9-thiophen-2-ylnon-6-en-8-yn-3-ol
4.2 InChl
InChI=1S/C13H16OS/c1-2-12(14)8-5-3-4-6-9-13-10-7-11-15-13/h3-4,7,10-12,14H,2,5,8H2,1H3/b4-3+/t12-/m0/s1
4.3 InChlKey
BDOXYFSAWLGAAI-PCAWENJQSA-N
4.4 Canonical SMILES
CC[C@@H](CC/C=C/C#CC1=CC=CS1)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
