3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
4.5877 -0.2575 -1.9015 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4368 -2.5814 0.8513 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4840 2.7478 0.8279 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1708 0.4740 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4744 -0.5860 0.2981 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3466 0.7671 1.1309 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3433 0.7606 -0.2357 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7758 1.2887 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6006 0.0289 -0.5068 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8505 -1.0597 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0794 -0.6003 0.6986 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3927 -1.3680 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3951 1.5352 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6646 -0.6643 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1309 -0.3616 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0320 -1.3946 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5875 0.9522 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3897 -1.1139 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9452 1.2330 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 0.2000 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9343 0.6964 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9103 2.0575 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0425 1.7160 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6418 0.1317 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8908 -2.0454 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1945 -1.1370 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5157 -1.0509 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3535 1.2290 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5626 -1.6643 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2383 0.0202 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0734 -1.0898 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6881 -2.4219 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8960 1.7660 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0867 -1.9227 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2882 2.2607 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3083 1.4314 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 31 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 20 1 0 0 0 0
4 36 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7-hydroxy-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
4.2 InChI
InChI=1S/C14H16N2O4/c17-9-3-1-8(2-4-9)5-11-14(20)16-7-10(18)6-12(16)13(19)15-11/h1-4,10-12,17-18H,5-7H2,(H,15,19)
4.3 InChIKey
JEKJKMJDASOZRW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(CN2C1C(=O)NC(C2=O)CC3=CC=C(C=C3)O)O
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)
