3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 1 0 0 0 0 0999 V2000
-5.6520 -1.0926 0.7630 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1667 0.0943 0.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 -1.4928 -1.1011 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3522 0.6386 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9516 -0.4535 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7307 1.7597 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6202 -1.6130 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0901 2.8835 0.0510 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0667 2.3931 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5896 -2.3073 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2643 -2.6376 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4812 3.9404 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1367 1.6772 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6499 -0.4311 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5113 0.4466 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6681 -0.2689 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4017 -1.7349 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8796 0.2471 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0429 -0.5070 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4020 -0.5126 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4753 0.5600 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7742 -1.5893 0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5847 0.1920 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1202 1.0621 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1422 -0.8726 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6375 0.0030 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5057 2.1956 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9773 1.3281 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8979 3.3759 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 1.7779 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6960 3.2679 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2679 -1.6651 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7095 -2.6315 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0324 -3.1913 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8107 -2.1722 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4984 -3.2691 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9620 -3.2907 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0229 4.7508 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2568 4.3836 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7191 3.5150 -1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7324 2.2153 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4159 -0.1086 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1682 -1.0788 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2953 0.4854 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0905 -0.0813 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2467 -2.3610 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 -2.0941 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1779 -1.9199 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0662 1.3004 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3064 -0.9683 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6093 1.0746 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4357 0.1355 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1803 1.3234 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8576 -1.1678 1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7248 -2.0650 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0019 -2.3641 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 2 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
20 21 1 0 0 0 0
20 22 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
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
4.2 InChl
InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+/t16-/m1/s1
4.3 InChlKey
NFGXHKASABOEEW-GYMWBFJFSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC
4.5 lsomeric SMILES
C[C@@H](CCCC(C)(C)OC)C/C=C/C(=C/C(=O)OC(C)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
