3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 1 0 0 0 0 0999 V2000
1.3689 0.3561 -1.6231 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2508 1.8057 0.7732 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4933 -0.2505 -2.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9145 1.2207 2.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5654 -0.3112 -0.3768 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8055 0.4526 0.7245 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2261 -1.7837 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8375 -2.7758 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6543 0.4359 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4208 0.3055 -2.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3197 2.0483 1.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0733 1.0440 -3.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9391 -2.5515 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6741 3.5038 1.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8443 0.4186 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5538 -3.5344 1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2032 0.3967 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3921 0.3762 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7986 0.3580 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5354 -0.7236 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0150 -0.7913 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6262 -0.1939 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9903 -0.0362 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3933 -2.0517 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4906 -3.7960 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 0.5764 -4.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8664 2.0918 -3.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9193 1.0003 -4.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2938 -1.5431 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9459 3.7844 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8307 4.1024 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5317 3.6904 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3713 -3.3090 2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2621 -4.5737 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2661 1.2542 -0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0591 -1.6179 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5054 -0.9971 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2638 -1.5991 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4250 0.1414 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 8 2 0 0 0 0
7 24 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
9 15 3 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 16 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 3 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] acetate
4.2 InChl
InChI=1S/C17H18O4/c1-5-7-9-10-11-13-17(21-15(4)19)16(12-8-6-2)20-14(3)18/h5-8,12,16-17H,2H2,1,3-4H3/b7-5+,12-8-/t16-,17+/m1/s1
4.3 InChlKey
QHOZIKGCMAXNBQ-JKGYYUKCSA-N
4.4 Canonical SMILES
C/C=C/C#CC#C[C@@H]([C@@H](/C=C\C=C)OC(=O)C)OC(=O)C
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
