3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 61 0 1 0 0 0 0 0999 V2000
-3.2315 3.2409 0.9062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5558 1.0035 2.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2953 -2.7448 0.7255 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1928 -3.0675 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7296 -2.5097 -0.5142 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1968 -2.5781 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 -2.9157 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3943 -1.2521 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8756 -0.9749 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7417 -0.3080 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7403 1.1532 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 -3.2864 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5423 -0.2230 -1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1604 -3.1492 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1110 2.1496 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7523 1.2950 -1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0254 3.5810 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5074 1.8954 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 1.9827 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4012 2.0796 0.8419 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6692 2.4726 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 2.1559 1.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0516 -3.2876 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1540 -4.1545 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4496 -2.6348 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4061 -2.8663 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1739 -1.4924 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4382 -3.0183 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0277 -2.4965 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2871 -4.0045 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1639 -1.1453 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 -0.9303 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2303 -0.6333 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9084 -0.7405 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7275 -0.5755 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0198 -0.4207 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7481 1.4043 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4417 1.2663 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9162 -2.8638 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4400 -3.0611 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5953 -4.3750 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1713 -0.6079 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5014 -0.4021 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2258 -2.9683 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0078 -4.2332 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6105 -2.7418 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3857 2.0491 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8029 1.5112 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5809 1.7306 -2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1983 4.3058 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0427 3.7898 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7753 3.7561 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2632 1.8745 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7849 2.6826 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5521 0.9469 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0529 1.2254 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0153 2.9927 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3320 2.3753 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7588 3.0515 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9092 2.2226 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6531 3.2543 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0586 1.1077 2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 61 1 0 0 0 0
2 22 1 0 0 0 0
2 62 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
16 19 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol
4.2 InChl
InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)20(22)15-21/h16-18,20-22H,5-15H2,1-4H3
4.3 InChlKey
KDJDYRMHRJLXAB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)CCCC(C)CCCC(=C)C(CO)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
