3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 48 0 1 0 0 0 0 0999 V2000
4.6081 1.6709 -0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6710 -0.6064 -0.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5648 3.5231 1.2640 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3903 -1.5275 1.2603 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8991 0.0336 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3924 0.2502 -0.2663 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4126 -1.4163 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 -1.6020 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0739 -1.4372 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9396 -1.5109 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3832 -0.3592 -0.1603 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3064 -0.2952 -1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6996 -0.2584 1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1026 -1.2402 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8233 0.8579 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5244 2.0561 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6631 -1.1150 1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 2.4170 1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 3.1513 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5776 -1.1977 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8718 -1.3940 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6990 0.4253 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2916 0.6640 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6385 -1.8518 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9418 -2.0387 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9495 -2.4619 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5416 -1.8793 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4850 -0.1812 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6965 -1.6529 -1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0419 0.1400 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3520 -0.0175 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2451 -1.3844 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0678 0.1333 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3478 -0.2976 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3767 -2.0581 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1495 -1.2118 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6612 0.7313 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3713 2.0407 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7800 -1.3937 2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3482 -1.5560 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7063 2.7046 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0756 1.6104 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6348 4.0115 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8016 2.8251 -2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0106 3.4803 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5968 -1.8676 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7154 -2.0467 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2698 -0.4264 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6085 3.7537 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 38 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 18 1 0 0 0 0
3 49 1 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 2 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2Z,4S,6E,10R)-1,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate
4.2 InChl
InChI=1S/C17H28O4/c1-6-17(5,20)9-7-8-13(2)10-16(21-15(4)19)11-14(3)12-18/h6,8,11,16,18,20H,1,7,9-10,12H2,2-5H3/b13-8+,14-11-/t16-,17-/m0/s1
4.3 InChlKey
CEXYQBUPXMXISY-KMVSSBMJSA-N
4.4 Canonical SMILES
C/C(=C\CC[C@](C)(C=C)O)/C[C@@H](/C=C(/C)\CO)OC(=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
