3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 1 0 0 0 0 0999 V2000
-0.3256 -2.6792 0.3594 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0431 -1.2386 -1.3288 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5782 -0.5252 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5143 -1.2693 0.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9566 -0.5337 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 0.1979 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9443 -0.9271 0.0661 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3628 0.2401 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3852 0.5269 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4566 0.9930 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7707 1.0153 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8445 0.6998 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9182 0.5637 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0347 0.8364 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3949 0.9855 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5848 1.1145 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2897 0.5227 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6805 -0.9682 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4309 -1.0486 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2798 -1.5682 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8683 -0.0673 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1628 -0.3017 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6955 1.2220 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6416 -1.6019 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2132 0.7150 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6975 -0.7867 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0551 0.8649 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9179 1.1792 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5745 0.5455 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1359 2.0299 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5284 -2.9123 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7886 -2.1709 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7829 1.4413 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8376 0.6157 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9621 0.1371 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6407 1.2289 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 31 1 0 0 0 0
2 7 1 0 0 0 0
2 32 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 2 0 0 0 0
11 33 1 0 0 0 0
12 14 3 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
15 16 3 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tetradec-13-en-1,3-diyne-6,7-diol
4.2 InChl
InChI=1S/C14H20O2/c1-3-5-7-8-10-12-14(16)13(15)11-9-6-4-2/h2-3,13-16H,1,5,7-8,10-12H2
4.3 InChlKey
WOVGAQBKTGZPTO-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCCCCCC(C(CC#CC#C)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
7. 相关靶点
8. 相关疾病
