3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
-3.9180 -2.4059 0.3071 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 -1.6967 1.7264 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7472 -1.4492 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 -2.8861 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2510 -1.3907 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8053 -2.9954 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 2.1931 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7196 0.0500 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6280 3.1854 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1979 -2.5496 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9119 2.8670 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9982 2.5027 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0779 1.8800 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9915 0.6956 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2245 1.7885 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6700 -2.7182 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4233 2.6051 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6222 -2.2047 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5410 1.6524 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4564 0.8767 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1879 -1.0435 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5110 -0.8313 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4772 -3.4947 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8809 -3.3199 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8067 -1.8257 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4850 -1.9950 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6272 -2.4171 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5970 -4.0428 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5495 1.4739 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5191 1.6150 0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7872 0.0311 0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6567 0.5992 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5348 3.9181 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5661 3.7472 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0003 -3.1052 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0240 -1.4928 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9884 3.4314 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9909 3.5959 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7708 3.2730 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0706 1.8345 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0078 1.1535 -1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0031 1.3087 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1163 0.2568 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7708 2.2058 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8831 -3.7803 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8725 -2.1702 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4882 3.1947 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5033 3.3078 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5396 -2.0863 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2668 0.1867 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 49 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 2 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
19 20 3 0 0 0 0
20 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-octadec-9-en-17-ynoic acid
4.2 InChl
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1,9-10H,3-8,11-17H2,(H,19,20)/b10-9-
4.3 InChlKey
GUWNXWGQBCLLBN-KTKRTIGZSA-N
4.4 Canonical SMILES
C#CCCCCCCC=CCCCCCCCC(=O)O
4.5 lsomeric SMILES
C#CCCCCCC/C=C\CCCCCCCC(=O)O
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
