3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
60 60 0 1 0 0 0 0 0999 V2000
-6.7270 2.5466 -0.1380 P 0 0 0 0 0 0 0 0 0 0 0 0
-6.1206 1.0484 -0.1267 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3967 -0.6869 2.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9618 3.2499 1.1011 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0423 3.2298 -1.4340 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2246 2.6272 -0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8377 -1.2673 -1.3412 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2816 -0.5965 -0.1567 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7317 -0.6981 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1538 -2.1286 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7071 0.8922 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8920 -1.2796 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6632 -2.1305 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7242 -0.6568 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1941 -0.7095 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3442 0.7439 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6328 -2.1324 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8737 0.7344 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1254 -2.1319 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4344 2.1557 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0008 -2.1654 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0687 -2.0961 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3935 -2.1662 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4629 -2.0968 -1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9630 2.1512 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5240 3.5634 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3225 -0.1651 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3555 -0.1547 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4868 -2.6616 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5316 -2.7104 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2638 1.4168 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3306 1.3733 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9848 -1.1909 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6590 -2.3494 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0690 -1.1904 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1157 -1.2138 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8462 -0.2109 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7986 -0.1242 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9652 1.2964 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0039 1.2852 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9789 -2.7084 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0220 -2.6560 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6366 -2.2653 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3951 -0.9053 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2160 0.1534 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2577 0.2354 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0730 2.7439 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0642 2.6440 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5596 -2.1894 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4355 -2.0659 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8984 -2.1913 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0222 -2.0674 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3301 1.5853 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3377 1.6494 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8123 -1.1543 3.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2022 4.1454 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1929 4.0844 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6181 3.5367 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2243 4.1565 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3091 4.1389 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 2 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
3 55 1 0 0 0 0
4 59 1 0 0 0 0
5 60 1 0 0 0 0
7 8 1 0 0 0 0
7 43 1 0 0 0 0
7 44 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 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
13 21 2 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 24 2 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
4.2 InChI
InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)
4.3 InChIKey
LRFKWQGGENFBFO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(COP(=O)(O)O)N
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
