3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 41 0 1 0 0 0 0 0999 V2000
-0.8303 1.6210 -0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5329 2.1684 1.2180 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3065 -1.4393 -1.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5955 -2.2143 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0686 -1.0110 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0890 -2.4662 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5701 -0.7782 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0391 0.4333 -1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2641 -1.3293 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3420 -0.6765 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5252 0.4640 0.5295 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9033 0.1436 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8627 2.3869 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0686 3.5614 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0734 -0.1115 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0182 -0.9376 0.0290 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4116 -0.3949 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5844 -0.6377 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8180 0.2998 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6727 0.9181 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8587 -2.0648 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1286 -3.1130 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8380 -1.1767 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5332 -0.1060 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8380 -2.6792 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8371 -3.3667 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1245 -1.6632 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8051 -0.6273 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4305 -1.0445 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1151 0.5808 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8459 0.3028 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5270 1.3416 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 -0.9655 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7360 0.6440 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1647 4.1753 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8947 4.1710 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3233 3.2129 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2982 -1.7133 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6982 0.7180 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8308 -2.2816 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2052 1.8036 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8607 0.5667 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 16 1 0 0 0 0
3 40 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 2 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
12 15 3 0 0 0 0
13 14 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
17 18 3 0 0 0 0
19 20 2 0 0 0 0
19 39 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(9E)-3-hydroxypentadeca-1,9-dien-4,6-diyn-8-yl] acetate
4.2 InChl
InChI=1S/C17H22O3/c1-4-6-7-8-9-13-17(20-15(3)18)14-11-10-12-16(19)5-2/h5,9,13,16-17,19H,2,4,6-8H2,1,3H3/b13-9+
4.3 InChlKey
BSDJVZWJXREWPD-UKTHLTGXSA-N
4.4 Canonical SMILES
CCCCCC=CC(C#CC#CC(C=C)O)OC(=O)C
4.5 lsomeric SMILES
CCCCC/C=C/C(C#CC#CC(C=C)O)OC(=O)C
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
