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
-5.4870 1.3879 -0.8344 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9615 1.4439 0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2631 -0.4552 -0.0979 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2836 -0.4190 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7324 0.8358 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6932 -1.4608 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3616 1.9297 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2018 -2.7423 0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2195 -2.4937 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3458 2.3999 -1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8574 3.1271 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6128 -3.7073 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0712 -1.8146 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4772 0.9284 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2755 -2.3989 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5382 -1.7677 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4969 -2.7049 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8977 -0.4931 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1935 0.1250 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1079 2.2076 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7953 2.7483 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6716 3.3238 1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5278 -0.1322 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1251 -0.8617 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8522 1.2652 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3995 0.5459 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4545 -1.7345 1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8662 -1.0071 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0836 -3.2343 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7062 -1.9062 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0014 -3.4626 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1332 1.6229 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4062 2.7236 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7517 3.2433 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3787 2.8312 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0144 3.7489 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5386 3.7564 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2839 -4.6368 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3638 -3.9685 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7556 -3.2690 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0060 -0.7906 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3141 0.5768 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8927 1.7114 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1621 0.0601 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3397 -3.4271 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0595 -2.2129 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9669 -3.5337 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1974 -3.1370 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 0.1772 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8153 1.5806 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1065 3.3631 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6690 3.3536 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1230 1.9312 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9429 3.9807 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5239 3.9268 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1768 2.9074 2.2739 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)-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+
4.3 InChlKey
NFGXHKASABOEEW-LDRANXPESA-N
4.4 Canonical SMILES
CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC
4.5 lsomeric SMILES
CC(C)OC(=O)/C=C(\C)/C=C/CC(C)CCCC(C)(C)OC
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
