3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 0 0 0 0 0 0999 V2000
0.7435 -2.5669 0.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2354 1.1413 -0.4614 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3868 0.1890 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6682 -0.3063 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1466 -0.6230 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9080 0.5100 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8609 -0.1133 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2202 0.0757 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6656 -1.0022 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4332 0.8843 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3587 -0.5022 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6968 0.4708 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8445 -1.3660 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1926 -0.7315 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8983 1.2973 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4173 -0.6522 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 -1.2383 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7015 0.4478 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4398 0.3348 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7017 0.9293 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9772 1.0339 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9585 0.5426 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4173 -1.1337 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6791 -0.5391 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7732 1.7789 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0200 1.1389 -1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5152 0.1532 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2240 1.2409 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8355 -1.3569 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5396 -0.2719 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3070 -1.6712 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0277 -0.6023 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7252 1.5639 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0328 0.4643 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9856 -0.0944 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6684 0.9167 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3929 -0.9869 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1129 0.1686 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5536 -1.0469 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8606 -2.0285 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5797 0.7416 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2427 1.9522 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4505 -0.4824 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 0.5202 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5448 0.5960 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9059 -0.5905 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0975 1.1719 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7334 2.3616 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7907 0.9844 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9136 -2.0806 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6998 0.7251 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8988 1.7713 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1801 1.8870 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2218 -1.9800 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4244 -0.9537 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3520 2.7818 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8617 1.8858 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5728 1.1878 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4013 1.3632 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5096 0.1701 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8055 1.9023 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 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 15 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 14 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
16 23 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 2 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[6-(dimethylamino)naphthalen-2-yl]dodecan-1-one
4.2 InChl
InChI=1S/C24H35NO/c1-4-5-6-7-8-9-10-11-12-13-24(26)22-15-14-21-19-23(25(2)3)17-16-20(21)18-22/h14-19H,4-13H2,1-3H3
4.3 InChlKey
JHDGGIDITFLRJY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC(=O)C1=CC2=C(C=C1)C=C(C=C2)N(C)C
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
