3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 1 0 0 0 0 0999 V2000
4.7856 -2.2249 1.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9438 -0.9293 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1957 0.5433 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1616 -1.6157 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9735 1.1778 -1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9072 -3.0504 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0462 1.8301 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1258 1.9919 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0681 -3.5541 1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1983 2.6442 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0212 3.2772 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1219 2.3072 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0685 -1.1374 0.3598 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2264 -1.6625 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0257 1.5175 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9603 -0.1762 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0576 0.6147 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3530 -1.5533 -1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0961 -1.0064 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6509 -1.4698 -1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5746 1.0877 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 0.6061 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4782 -1.0503 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9977 -1.5830 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8347 1.0778 -2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5887 -3.7158 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1987 2.2299 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9550 1.5625 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8750 -4.6037 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3919 -2.9352 2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 2.7161 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3092 4.1238 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1640 3.7145 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9943 -0.6649 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3797 -2.1773 -1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4090 -1.9618 -2.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2321 -1.0590 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7610 -1.8743 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 38 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 19 1 0 0 0 0
2 20 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 7 2 0 0 0 0
5 25 1 0 0 0 0
6 9 2 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
8 10 2 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 3 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 18 2 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
16 17 3 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,9Z,11Z)-heptadeca-1,9,11,16-tetraen-4,6-diyn-3-ol
4.2 InChl
InChI=1S/C17H20O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,8-11,17-18H,1-2,5-7,12H2/b9-8-,11-10-/t17-/m0/s1
4.3 InChlKey
ADKVNLJOJPLERM-JBDKYTPXSA-N
4.4 Canonical SMILES
C=CCCC/C=C\C=C/CC#CC#C[C@H](C=C)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
