3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 1 0 0 0 0 0999 V2000
5.3969 -1.3390 0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2138 -0.2533 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0853 0.4731 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4727 0.5364 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3419 -0.3482 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7403 -0.2429 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6416 0.3839 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9979 0.5620 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9365 -0.3786 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2976 -0.1353 -0.3098 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2005 0.4208 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5425 0.7041 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4557 -0.3830 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2165 -0.4663 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2360 -1.2221 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0698 0.7265 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1317 1.4211 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4697 0.7564 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4647 1.4977 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3007 -1.2913 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3564 -0.6108 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7309 -0.4805 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7516 -1.1954 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6637 1.3349 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6232 0.6422 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9434 1.5355 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0125 0.7575 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9393 -1.3114 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9460 -0.6632 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2576 -0.4137 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2122 1.3459 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2022 0.7073 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6330 0.9606 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4436 0.1417 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5208 1.6296 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3482 0.2058 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4982 -0.6589 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4882 -1.3004 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4546 -1.0963 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 39 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dodecan-2-ol
4.2 InChl
InChI=1S/C12H26O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h12-13H,3-11H2,1-2H3
4.3 InChlKey
XSWSEQPWKOWORN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCC(C)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
