3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
5.2934 2.6487 0.1108 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7746 -0.7786 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2025 0.6638 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9156 -1.4402 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9701 1.3153 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4800 -2.8255 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3101 -3.1005 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2963 -2.0534 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0734 -2.0063 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5501 0.3907 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0297 -0.9554 2.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 2.1315 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4851 1.4553 1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9825 2.2324 1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 0.1834 -1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6771 2.5156 -1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5792 1.6486 -1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9663 -0.3974 -1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4018 -0.0179 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7755 -0.4862 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7363 -1.1239 1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2229 -0.7914 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6749 -1.3855 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8122 0.6923 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3148 1.2702 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0817 -0.7911 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5153 -1.5230 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3637 1.3450 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8985 0.7732 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1640 -3.6420 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0743 -4.1352 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5387 -1.0678 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6238 -2.3239 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4737 -2.9295 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3882 0.6230 2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0017 0.4119 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 -1.0823 3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1835 1.1470 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2647 2.8328 -0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8302 1.6183 2.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7810 3.0421 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6957 3.0057 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1115 -0.0335 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9813 -0.3405 -2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7477 3.5603 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3264 2.0234 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3257 -0.7555 -2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7499 0.8603 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3113 0.3119 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7591 -0.9311 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4079 -0.7416 2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8683 -1.5343 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4354 -1.9475 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 41 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 5 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 7 2 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 2 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 2 0 0 0 0
13 40 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 2 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 2 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaen-1-ol
4.2 InChl
InChI=1S/C20H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h3-4,6-7,9-10,12-13,15-16,21H,2,5,8,11,14,17-20H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-
4.3 InChlKey
LUDPTMYCBZDPEZ-JLNKQSITSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCCCCO
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCO
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
