3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 0 0 0 0 0 0999 V2000
-3.1923 2.0950 -1.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8903 -2.6119 -0.2864 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2775 -2.5791 0.8394 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4865 -0.1262 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6560 0.0294 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1192 -0.1311 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0252 0.0089 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9503 -0.2992 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1557 0.1549 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4216 -0.2291 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5268 0.1025 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5832 -0.4073 -1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6557 0.2813 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9205 -0.2697 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0264 0.1957 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6365 0.8662 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4801 -1.5414 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9709 0.9081 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5580 -0.2529 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1517 0.3394 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8312 -1.5250 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6959 2.1080 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8207 -0.2282 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9567 2.1395 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5182 0.9722 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6091 -1.0610 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5194 0.6894 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5395 0.9714 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6107 -0.7780 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9942 0.8083 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0878 -0.9405 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0815 0.8223 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1442 -0.9322 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0500 -1.2613 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0089 0.4819 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0449 1.1058 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0848 -0.6463 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4755 -1.0015 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5159 0.7379 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5924 0.8889 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6436 -0.8582 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4934 -1.3696 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4890 0.3470 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5776 -0.4924 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5506 1.2511 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1198 0.9823 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1298 -0.7660 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0962 1.3045 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1061 -0.4541 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1227 0.2765 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3184 3.0485 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2723 -1.1317 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3302 2.7489 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5003 3.0774 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4979 0.9977 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 53 1 0 0 0 0
2 17 2 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 20 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
24 25 2 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-dodecyl-4-hydroxynaphthalene-1,2-dione
4.2 InChl
InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-19-20(23)17-14-12-13-15-18(17)21(24)22(19)25/h12-15,23H,2-11,16H2,1H3
4.3 InChlKey
ACDHBFFJCFHSMB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCC1=C(C2=CC=CC=C2C(=O)C1=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
