3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 51 0 0 0 0 0 0 0999 V2000
-3.6841 2.5691 -0.3346 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.3058 1.7340 1.7581 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8893 -0.1915 -0.6828 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.4982 -0.6916 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0953 -1.4081 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6541 -1.9292 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5585 -0.8788 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0361 0.8024 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8719 -1.3479 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3035 0.5257 -1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 -1.4418 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9094 -0.3710 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3485 -0.8858 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3997 0.1905 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8139 -0.3933 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8996 1.8021 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8642 0.6724 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2787 0.0975 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3237 1.1455 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8339 0.1464 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4484 -1.3858 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7266 -2.2901 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2254 -0.7822 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5395 -2.7098 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4984 -2.4206 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6984 -0.0665 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6641 -0.4383 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1589 0.2222 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9780 1.3459 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0045 -1.8269 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9871 -2.2853 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6911 -2.1153 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8879 -0.9523 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7449 -1.7498 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5687 1.2962 -2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3230 -0.2198 -2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2994 0.9575 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7814 0.4677 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7415 0.0261 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4772 -1.7124 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5156 -1.3005 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3087 0.9944 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2126 0.6345 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0077 -0.8181 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8944 -1.2131 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6813 1.0793 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7713 1.5044 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4747 -0.2866 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3729 -0.7466 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1753 1.5251 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3276 0.7134 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2773 1.9912 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 16 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
M CHG 2 1 -1 3 1
4. 国际命名与标识
4.1 IUPAC Name
2-[dodecyl(dimethyl)azaniumyl]acetate
4.2 InChl
InChI=1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h4-15H2,1-3H3
4.3 InChlKey
DVEKCXOJTLDBFE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC[N+](C)(C)CC(=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
