3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 52 0 0 0 0 0 0 0999 V2000
5.4355 0.4375 2.3087 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7195 2.9779 -1.0291 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6440 0.2449 -1.3730 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1086 0.7287 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5828 0.4421 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1733 -1.0396 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8884 0.0113 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3573 2.2533 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6920 -1.2120 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3535 -0.3896 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8702 -0.5932 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5772 -1.7054 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6053 0.7456 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0792 -1.5325 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1214 0.5460 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 -1.4032 1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9918 -1.1808 -1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3790 -1.5635 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3937 -1.3411 -1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8571 1.8843 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3634 1.6893 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1784 0.8374 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0780 1.0088 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5998 -1.6260 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5816 -1.4755 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7783 -1.0769 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9595 0.2380 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9746 2.6413 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.4746 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0220 0.1448 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1097 0.2573 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1184 -1.2137 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2052 -1.1358 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8616 -2.3798 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8774 -2.2225 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3384 1.3714 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2826 1.2804 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5764 -0.7693 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0918 0.6194 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3901 -0.0623 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4414 -0.0079 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5404 -1.4265 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5139 -1.0297 -2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9021 -1.7092 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9288 -1.3125 -2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5287 2.4509 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6109 2.4846 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9626 -0.0400 2.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9215 3.9187 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8695 2.6588 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7297 1.1518 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6454 1.1208 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 48 1 0 0 0 0
2 8 1 0 0 0 0
2 49 1 0 0 0 0
3 4 1 0 0 0 0
3 38 1 0 0 0 0
3 39 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 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 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 16 2 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 20 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
17 19 2 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol
4.2 InChl
InChI=1S/C18H31NO2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)12-13-18(19,14-20)15-21/h8-11,20-21H,2-7,12-15,19H2,1H3
4.3 InChlKey
ZCQGLIFMOHCDGN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N
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
