3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 0 0 0 0 0 0999 V2000
3.6468 -1.0803 -0.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7721 0.0904 0.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2370 -0.3246 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9030 0.0258 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4157 0.2585 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7226 -0.5291 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7470 -0.0653 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3909 -0.2066 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9626 0.5141 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 -0.7322 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3270 0.2039 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1239 -0.3802 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4961 0.8592 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3049 -0.9330 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8242 0.5268 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6309 -0.5589 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9233 -0.7916 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8606 0.6778 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5766 0.3734 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4906 -0.2116 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5429 -1.6664 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8182 -1.3796 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5327 1.8460 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7746 0.0930 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8081 2.1328 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4279 1.2579 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3412 -1.4144 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2500 0.0637 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8080 1.1152 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8820 -0.3802 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4175 -0.1434 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3029 1.3463 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8263 -1.6160 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7331 -0.1044 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7342 0.3203 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8616 -1.1539 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3726 -0.6490 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2965 0.8792 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9599 0.1466 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8445 1.6036 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2378 -0.3061 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2913 -1.8208 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4704 -0.8835 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3239 0.5400 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1480 -0.7823 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2145 0.7097 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3623 1.9470 0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5160 0.5191 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2432 -2.0261 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2838 -0.5313 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0012 -0.5534 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8462 0.8828 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6473 1.0040 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0784 1.0468 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0389 -2.5754 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2834 -2.0778 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0675 2.5442 -1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2781 -0.5764 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3172 3.0396 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4208 1.4817 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 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 27 1 0 0 0 0
3 28 1 0 0 0 0
4 6 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 12 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 14 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 15 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 16 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 23 2 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 24 2 0 0 0 0
21 22 2 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
23 25 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
25 26 2 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
naphthalen-2-yl tetradecanoate
4.2 InChl
InChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-17-24(25)26-23-19-18-21-15-13-14-16-22(21)20-23/h13-16,18-20H,2-12,17H2,1H3
4.3 InChlKey
SKRXBZIJSNMVFA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC(=O)OC1=CC2=CC=CC=C2C=C1
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
