3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
3.4216 -1.7469 -1.0532 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6663 0.9721 -1.0325 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3892 -0.8506 -0.6358 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2493 -1.6663 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9472 0.1560 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1739 -2.5078 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0120 -1.7246 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0475 -1.7104 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5581 -2.4575 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9162 1.1789 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5856 -0.4359 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6910 2.3750 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3650 0.8531 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3729 -0.3343 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5958 3.2744 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4801 2.9368 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0492 1.6881 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0583 -0.3126 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8371 0.6378 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3297 -0.3473 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7684 -2.7973 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8785 -3.4569 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 -1.1377 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4732 -1.4874 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 -2.3356 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7059 -1.7853 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7873 -3.1696 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 -3.0399 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2803 0.8809 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0390 -2.3513 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7896 1.1533 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 -1.0394 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0090 4.2448 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1518 3.4385 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0837 2.8583 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8058 3.2122 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0208 3.8343 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2092 2.2352 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1883 2.7583 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 30 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
4 7 2 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,6E)-9-(furan-3-yl)-2,6-dimethylnona-2,6-dien-5-ol
4.2 InChl
InChI=1S/C15H22O2/c1-12(2)7-8-15(16)13(3)5-4-6-14-9-10-17-11-14/h5,7,9-11,15-16H,4,6,8H2,1-3H3/b13-5+/t15-/m1/s1
4.3 InChlKey
YDZSKSNVPYIKRS-DTHCKZEYSA-N
4.4 Canonical SMILES
CC(=CC[C@H](/C(=C/CCC1=COC=C1)/C)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
