3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 0 0 0 0 0 0999 V2000
5.1340 2.1284 -0.3570 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8141 0.1326 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5877 0.3499 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1431 0.2486 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2258 0.1530 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3594 -0.0479 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9982 0.3044 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6897 0.0883 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 0.0376 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9079 -0.2655 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5394 0.2090 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2358 -0.1019 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8520 -0.1319 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4152 -0.4535 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5858 0.8452 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3295 -1.4408 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7970 0.5131 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5406 -1.7728 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2744 -0.7959 -0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7941 0.8588 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7469 -0.8627 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6497 -0.3388 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6291 1.3632 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2343 1.2592 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1413 -0.4461 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1414 0.8655 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2050 -0.8482 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2725 -1.0656 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3576 0.6335 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9009 -0.3860 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0078 1.3185 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7914 1.1175 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6746 -0.5616 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3173 -0.9812 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4228 0.7153 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8120 -1.3012 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9119 0.3705 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4142 -0.4276 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5705 1.2347 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2484 -0.7464 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3420 0.9321 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4475 0.1960 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3536 -1.4920 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3550 -0.3306 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7667 -2.2122 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3790 1.2639 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9121 -2.7921 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2173 -1.0546 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7726 2.6612 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 49 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
18 19 2 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-dodecylphenol
4.2 InChl
InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19/h12-13,15-16,19H,2-11,14H2,1H3
4.3 InChlKey
CYEJMVLDXAUOPN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCC1=CC=CC=C1O
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
