3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-0.7670 -4.4260 -0.6914 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3377 -3.0832 -2.5040 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1815 1.7659 -1.3721 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3830 3.1777 -0.5837 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2829 1.9918 1.0420 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6855 1.4962 -0.9287 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0337 1.4924 1.4559 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3579 -2.4118 -0.2539 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4057 -2.8441 0.9872 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3482 -0.9034 -0.5556 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7980 -2.2025 1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9110 -0.1678 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5395 -4.3338 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8808 -0.7622 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2865 -3.2935 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 -0.2609 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0992 1.1619 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0133 -0.0207 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5476 0.3218 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2228 1.8894 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8122 -0.2633 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1800 1.2981 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6691 0.8877 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9565 0.3170 1.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8680 0.8855 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3826 1.6339 -2.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5462 1.8773 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5478 3.4690 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2141 1.3075 1.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3953 -2.7761 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1557 -2.6666 1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4094 -0.8143 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1294 -2.3040 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 -2.7519 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 -4.8827 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3749 -4.7936 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7371 -0.5400 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4126 0.3294 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 -0.6883 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1142 0.3226 3.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5673 1.8329 -3.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1159 2.3722 -3.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7219 0.6301 -3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6736 2.9658 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5253 1.4060 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2883 4.2504 -2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3386 3.8564 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9044 2.5959 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0244 2.0103 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7666 1.0286 2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6673 0.4535 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 15 2 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 20 1 0 0 0 0
4 28 1 0 0 0 0
5 22 1 0 0 0 0
5 29 1 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
7 25 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 2 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-(1,3-benzodioxol-5-yl)-5,6,7-trimethoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
4.2 InChI
InChI=1S/C22H22O7/c1-24-16-8-12-6-13-9-27-22(23)19(13)17(18(12)21(26-3)20(16)25-2)11-4-5-14-15(7-11)29-10-28-14/h4-5,7-8,13,17,19H,6,9-10H2,1-3H3
4.3 InChIKey
UYNLREYGLZRAKW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(C3C(CC2=C1)COC3=O)C4=CC5=C(C=C4)OCO5)OC)OC
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)
