3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 0 0 0 0 0 0999 V2000
3.9374 -1.3370 -0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0625 0.7784 0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6409 0.9289 1.2152 O 0 5 0 0 0 0 0 0 0 0 0 0
9.5862 1.3948 -0.9294 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0583 0.9176 0.1040 N 0 3 0 0 0 0 0 0 0 0 0 0
-5.9519 -0.4767 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6168 0.2515 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1328 0.4802 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4354 -0.6972 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4664 -0.2433 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1014 0.0245 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6851 0.6734 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9190 -0.9152 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0511 0.0003 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4140 -0.1845 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2257 0.9744 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5960 -1.1293 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5555 0.2577 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9216 -0.4104 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2135 -0.7758 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8809 -0.7516 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8199 -0.2388 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1548 -0.1906 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0938 0.3223 -1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7613 0.3464 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0217 -1.2885 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9985 -0.9354 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5559 1.0764 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5618 0.6931 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1006 0.9255 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0539 1.3016 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5057 -1.5349 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4806 -1.1200 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4872 -0.7047 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5468 -1.0594 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0481 0.4296 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0401 0.8749 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6493 1.1527 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6015 1.4813 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9832 -1.3365 -1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9686 -1.7545 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1592 -0.7771 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0804 -0.5083 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4722 0.2611 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4708 0.6439 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1273 1.7495 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2132 1.4782 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5692 -1.9279 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5409 -1.5741 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6971 -0.5042 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6103 -0.2304 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3825 0.9711 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4132 -1.1689 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3047 -0.2553 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6446 -0.1894 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5352 0.7311 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 19 2 0 0 0 0
3 5 1 0 0 0 0
4 5 2 0 0 0 0
5 25 1 0 0 0 0
6 7 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 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
22 24 2 0 0 0 0
22 54 1 0 0 0 0
23 25 2 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
M CHG 2 3 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
(4-nitrophenyl) tetradecanoate
4.2 InChl
InChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(22)25-19-16-14-18(15-17-19)21(23)24/h14-17H,2-13H2,1H3
4.3 InChlKey
ZBBNFJIVAHGZKA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[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
