3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
4.6754 1.2234 0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8181 4.4715 1.7364 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4166 3.6354 0.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3811 -2.6765 -0.6784 N 0 0 3 0 0 0 0 0 0 0 0 0
-0.6286 -1.6913 0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3452 0.3230 -1.8064 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0207 -4.0165 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7507 -2.4225 -1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3682 -1.3360 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8208 -1.0349 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4076 -1.6694 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2733 -5.0270 -1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8302 -4.3488 1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4248 0.0231 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5469 -0.6800 -1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5210 -0.6884 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3817 0.3010 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6184 -0.7431 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3183 1.3898 -1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1811 2.2479 1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7855 -1.4315 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5107 -0.1081 2.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1329 2.5772 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4076 1.2539 -1.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8450 -1.4847 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5703 -0.1615 3.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0367 3.6286 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3114 2.3054 -2.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7373 -0.8498 2.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1259 3.4928 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3612 3.4970 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0434 -4.0746 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8199 -2.1519 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3765 -3.3171 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3254 -1.6528 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7896 -0.4085 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8529 -0.6806 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4205 -1.9501 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9119 -6.0172 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7423 -4.7412 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3332 -5.1335 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9032 -4.4409 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6943 -3.5819 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4981 -5.3041 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4056 -0.3200 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4652 0.2067 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3506 -0.6336 -2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2177 2.4718 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1158 1.9256 2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8852 -1.9324 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6077 0.4321 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2886 2.6996 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5663 0.3352 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7538 -2.0204 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4867 0.3329 4.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8924 4.5530 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1596 2.1998 -2.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5623 -0.8912 3.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8298 4.3114 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2994 5.2994 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 31 1 0 0 0 0
2 60 1 0 0 0 0
3 31 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 11 1 0 0 0 0
5 16 2 0 0 0 0
6 15 1 0 0 0 0
6 17 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 15 2 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 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
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 31 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
22 26 2 0 0 0 0
22 51 1 0 0 0 0
23 27 1 0 0 0 0
23 52 1 0 0 0 0
24 28 2 0 0 0 0
24 53 1 0 0 0 0
25 29 2 0 0 0 0
25 54 1 0 0 0 0
26 29 1 0 0 0 0
26 55 1 0 0 0 0
27 30 2 0 0 0 0
27 56 1 0 0 0 0
28 30 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetic acid
4.2 InChI
InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)
4.3 InChIKey
OJQMKCBWYCWFPU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N(CCCCOCC(=O)O)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3
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)
