3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 1 0 0 0 0 0999 V2000
0.7738 0.7681 -1.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3659 -2.0102 0.8659 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0896 1.5367 0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8705 -0.4692 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8162 0.7336 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0608 -0.0496 -0.3591 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4244 -0.0707 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5082 -0.4494 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1028 -1.2524 -0.3145 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2953 0.3616 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 -0.8638 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4748 -0.5485 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7990 -0.1899 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9581 0.1234 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3298 0.4931 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9944 0.7486 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4353 1.1388 0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0513 -1.1401 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 -1.0398 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5707 1.3265 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6479 1.4076 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8922 0.5774 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1240 0.5503 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8112 -1.0709 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2840 -1.9076 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5905 -0.2052 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5106 -0.2480 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8354 0.2099 -2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2621 -1.4208 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9055 2.0632 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8312 0.5631 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4844 0.6759 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8826 1.1916 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5408 2.1197 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0003 0.4098 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 28 1 0 0 0 0
2 9 1 0 0 0 0
2 29 1 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 10 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 9 1 0 0 0 0
6 22 1 0 0 0 0
7 8 2 3 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 3 0 0 0 0
12 13 1 0 0 0 0
13 14 3 0 0 0 0
14 15 1 0 0 0 0
15 16 2 3 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tetradeca-4,12-dien-8,10-diyne-1,6,7-triol
4.2 InChl
InChI=1S/C14H18O3/c1-2-3-4-5-7-10-13(16)14(17)11-8-6-9-12-15/h2-3,8,11,13-17H,6,9,12H2,1H3
4.3 InChlKey
RKOQCMNXJZJWBU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC=CC#CC#CC(C(C=CCCCO)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
