3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
67 68 0 1 0 0 0 0 0999 V2000
-0.1104 1.9615 1.4785 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9890 1.4748 -4.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6409 2.9656 0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3861 -1.9345 -1.0415 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5119 -1.0152 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0959 -1.5951 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8841 -0.6359 0.5243 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8364 -3.0134 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5355 -1.2205 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1948 0.6170 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1528 -1.3586 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9880 -2.5332 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2537 -4.2151 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1361 -0.5682 -2.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 -0.1804 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8022 1.8604 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8849 0.5347 -1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6465 -2.4504 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8110 -0.9226 2.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1824 1.6957 -2.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0999 3.0215 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7900 2.9390 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7981 -3.1059 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9624 -1.5781 2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9201 1.6081 -3.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4560 -2.6697 1.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1445 2.5515 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8069 2.6119 2.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7219 3.8284 2.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5813 1.3270 2.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8497 -0.7854 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4198 -0.0605 -0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1228 -2.5499 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2673 -1.8101 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3556 -0.3884 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0311 -3.3696 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3498 -1.9054 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2915 -3.3983 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6845 -1.8136 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9214 -2.2713 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4898 -5.0669 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 -4.5293 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 -4.0268 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3530 0.1888 -2.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0020 -0.0753 -3.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7749 -1.3196 -3.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6680 0.8147 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8432 -0.2414 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1362 -0.1028 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1907 -0.4281 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1736 -2.8099 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4371 -0.0730 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8190 3.9999 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0181 3.8509 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1852 -3.9535 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4750 -1.2384 3.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5259 2.5052 -3.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5962 0.7460 -3.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3532 -3.1794 2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0218 2.7399 3.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 3.7565 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1535 3.9295 3.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1686 4.7471 2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3945 1.1909 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0156 1.3467 3.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9255 0.4528 2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5044 1.4205 -5.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 27 1 0 0 0 0
2 25 1 0 0 0 0
2 67 1 0 0 0 0
3 27 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 37 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
17 50 1 0 0 0 0
18 23 1 0 0 0 0
18 51 1 0 0 0 0
19 24 2 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
21 22 2 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 26 2 0 0 0 0
23 55 1 0 0 0 0
24 26 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate
4.2 InChI
InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1
4.3 InChIKey
DCCSDBARQIPTGU-HSZRJFAPSA-N
4.4 Canonical SMILES
CC(C)C(=O)OC1=C(C=C(C=C1)CO)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2
4.5 Isomeric SMILES
CC(C)C(=O)OC1=C(C=C(C=C1)CO)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2
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)
