3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 60 0 1 0 0 0 0 0999 V2000
1.3343 4.3432 1.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5197 -2.9023 -0.5366 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0207 -2.7815 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7154 -1.1451 -0.0565 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6228 -2.4286 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1505 -2.2797 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2045 -1.5597 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0803 0.2180 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7244 -1.5911 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3436 -0.2141 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0074 -4.0338 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5602 1.3677 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2420 -1.1192 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8632 -0.1169 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8666 2.6861 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6531 -1.0782 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3881 1.3102 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 2.7519 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8757 2.5558 -1.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5237 2.9559 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9698 3.0614 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7894 -3.1744 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4579 -3.7262 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3092 -2.0217 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4922 -1.3782 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1690 -1.5233 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3868 -3.2310 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5874 -3.2339 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4882 -2.1238 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7732 -0.7763 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0019 -1.2727 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2820 0.4630 1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9942 0.1406 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -1.9024 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1704 -2.3257 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8466 0.5228 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1221 0.0825 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9318 -3.7629 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4204 -4.9442 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0519 -4.2855 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3762 1.1251 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6398 1.5129 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7032 -0.4483 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6661 -2.1150 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5380 -0.7912 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0529 -0.4097 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1562 2.9425 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2895 3.4846 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4425 -0.8994 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7305 -0.9545 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4144 -2.1217 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2446 1.6708 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8630 1.9933 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4566 1.3636 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9935 1.5094 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4609 3.1792 -2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1695 2.8292 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9775 3.0721 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3890 2.3003 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 2.9352 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3060 4.3728 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 61 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 21 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
4.2 InChl
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1
4.3 InChlKey
BOTWFXYSPFMFNR-PYDDKJGSSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C
4.5 lsomeric SMILES
C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C
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
