3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
34 38 0 0 0 0 0 0 0999 V2000
-2.1169 2.5647 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2372 4.0450 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9649 1.1556 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4426 -1.3974 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 -1.9024 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 -0.0224 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8027 0.4587 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8068 -1.4068 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6180 0.9048 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9002 -0.4866 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9420 1.8644 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6034 -1.8683 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2743 -2.3000 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 2.7342 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4225 2.2871 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9974 0.4080 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2629 -1.0616 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2823 -0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6298 -2.8313 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6667 3.9288 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3719 -3.3477 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2955 -1.1157 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9685 -2.4594 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1004 -3.3744 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2471 2.9914 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6181 0.8794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3914 -3.8939 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0642 4.4328 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0612 4.4281 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4400 -3.5850 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9354 -3.7858 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9356 -3.7865 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3369 -0.8073 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7474 -3.2152 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 21 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 13 2 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 18 2 0 0 0 0
11 14 2 0 0 0 0
12 13 1 0 0 0 0
12 19 2 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
18 22 1 0 0 0 0
18 26 1 0 0 0 0
19 23 1 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 23 2 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-9,10-dione
4.2 InChI
InChI=1S/C18H11NO4/c1-19-12-6-9-4-2-3-5-10(9)15-14(12)11(16(20)18(19)21)7-13-17(15)23-8-22-13/h2-7H,8H2,1H3
4.3 InChIKey
RZIGKFTVXWUUCX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC3=CC=CC=C3C4=C2C(=CC5=C4OCO5)C(=O)C1=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)
