3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 1 0 0 0 0 0999 V2000
5.5934 -1.9008 -0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4135 2.0140 -0.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1140 -0.8135 0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5995 -0.5534 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8789 0.2004 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6465 0.2416 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1259 -0.5780 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9565 -0.4577 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4079 0.1659 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2019 0.3482 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6780 -0.6158 0.2311 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5133 -0.3764 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7977 0.3893 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9798 0.0717 -0.2344 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0737 -0.3594 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3229 0.4473 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2199 1.4399 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6284 -0.2452 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8700 0.5821 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5866 -1.5294 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5826 -0.7420 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9024 0.3715 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 1.1849 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6329 0.4198 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6167 1.2259 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1142 -0.7327 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1028 -1.5687 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9661 -0.6503 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9949 -1.4352 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3905 0.3364 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4117 1.1467 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1765 0.5747 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1831 1.3096 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7033 -0.7822 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5213 -0.6204 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5274 -1.3345 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8151 0.5997 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7756 1.3594 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9673 0.1845 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0649 -0.5570 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1028 -1.3308 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3320 0.6371 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2746 1.4265 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3202 1.3566 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4025 2.1307 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7052 -1.2038 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6062 -0.4731 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9941 -1.7028 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9746 -0.4024 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5772 -1.7633 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8453 1.5312 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7704 0.0385 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9462 0.8015 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5286 2.8769 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 50 1 0 0 0 0
2 17 1 0 0 0 0
2 54 1 0 0 0 0
3 14 1 0 0 0 0
3 48 1 0 0 0 0
3 49 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-aminohexadecane-1,3-diol
4.2 InChl
InChI=1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h15-16,18-19H,2-14,17H2,1H3
4.3 InChlKey
ZKLREJQHRKUJHD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC(C(CO)N)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
