3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 48 0 1 0 0 0 0 0999 V2000
-1.7264 2.4232 -0.0257 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0821 0.8374 1.5053 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7627 -1.6240 -1.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4508 0.1080 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8551 0.4702 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3871 1.0886 -0.3953 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9074 -0.4870 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3134 -0.1099 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0441 0.7704 0.0786 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3668 -1.0489 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 -0.6106 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7962 -0.6970 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8401 -1.6689 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1097 3.3704 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0271 -0.6851 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2236 -0.7480 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5909 -0.8194 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7877 -0.8827 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2500 -0.9613 0.0841 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8323 0.4189 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5938 0.8555 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2086 -0.9151 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4601 0.1294 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8753 0.4379 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1074 1.4944 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4066 1.0108 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6767 -1.5129 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8718 -0.4658 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3589 -0.1498 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5378 0.9219 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 1.5387 -0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3001 -1.0280 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1453 -2.0776 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2706 -0.8094 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1228 -1.3963 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8593 -0.6749 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0389 0.3125 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0060 0.7241 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6511 -2.6824 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8401 -1.3681 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8317 -1.6932 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5317 4.3528 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0324 3.4323 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 3.1572 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5375 -1.5524 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6372 1.0967 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4322 -2.5388 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9943 1.8633 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8297 0.2224 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 38 1 0 0 0 0
3 19 1 0 0 0 0
3 47 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 9 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 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 3 0 0 0 0
16 17 1 0 0 0 0
17 18 3 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
20 46 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
4.2 InChl
InChI=1S/C18H28O3/c1-4-6-7-8-12-15-18(21-3)17(20)14-11-9-10-13-16(19)5-2/h5,16-20H,2,4,6-8,12,14-15H2,1,3H3/t16-,17-,18+/m0/s1
4.3 InChlKey
QSLYECSTHSYXDL-OKZBNKHCSA-N
4.4 Canonical SMILES
CCCCCCC[C@H]([C@H](CC#CC#C[C@H](C=C)O)O)OC
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
