3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 0 0 0 0 0 0999 V2000
5.0607 0.1364 0.3152 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3036 -0.7483 -0.8896 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7514 3.0103 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1337 3.4611 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1450 2.4834 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9713 2.3822 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5235 2.0245 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 1.1502 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5319 0.8294 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1356 0.1199 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9170 0.3413 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4383 -1.0445 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5602 -2.4457 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7380 -2.1880 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3066 -2.7769 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7494 -0.1745 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1016 -3.0053 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1571 -3.2973 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9706 -0.2582 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2578 3.8659 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8759 2.2544 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0096 4.3038 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6953 3.8474 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3348 1.6384 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2791 3.2708 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9361 2.8259 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 2.0791 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0325 2.8699 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1174 1.7735 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2681 0.6669 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6673 1.4694 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9841 0.0017 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9821 1.0933 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7304 -0.1854 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0935 0.6000 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4456 1.1702 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8228 -0.4702 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2707 -0.9371 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8070 -3.2969 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3271 -1.6127 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0343 -2.9788 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0874 -1.9536 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4805 -3.6719 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0695 -2.1171 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3008 -3.8421 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3897 -2.4758 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0106 -3.4356 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -4.2107 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9769 0.0466 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7168 0.2417 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9548 -1.3452 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 2 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (Z)-hexadec-11-enoate
4.2 InChl
InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h6-7H,3-5,8-16H2,1-2H3/b7-6-
4.3 InChlKey
XBLFUMKMXKPZCT-SREVYHEPSA-N
4.4 Canonical SMILES
CCCCC=CCCCCCCCCCC(=O)OC
4.5 lsomeric SMILES
CCCC/C=C\CCCCCCCCCC(=O)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
