3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
-0.2416 1.0905 0.6571 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6508 1.6766 -0.8596 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3639 2.2277 -0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9068 0.5614 0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4068 1.9303 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6598 2.8908 0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8744 -0.4304 -0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2816 -2.4085 -0.5024 N 0 0 2 0 0 0 0 0 0 0 0 0
0.5568 -0.9597 -0.3862 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3392 -0.3583 0.7087 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0145 -0.6077 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 -3.1813 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9245 -1.5844 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4878 -3.0152 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 -0.5862 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4558 0.7098 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5688 -2.9168 -1.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4314 0.6260 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2642 -1.2428 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7765 1.0099 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6558 0.0604 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4523 1.6969 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5024 -1.7689 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7952 0.7277 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8838 -1.7004 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5258 -0.4596 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7143 1.9362 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 2.2825 -2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4207 2.2643 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3298 -0.4708 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2742 -0.4883 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0403 -0.6619 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7122 -4.2450 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5806 -2.8791 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9201 -3.6113 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8891 -3.4058 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0682 -2.4170 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3346 -3.9853 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6118 -2.7742 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9749 -1.9837 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0376 -2.7365 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4633 -2.6197 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9685 2.5813 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3924 2.1635 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6277 1.5905 -2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6438 3.1848 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1583 2.5785 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3938 3.3471 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2550 1.7769 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4056 2.0017 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4223 -0.4272 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0188 -1.4032 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9486 0.3878 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
2 28 1 0 0 0 0
3 20 1 0 0 0 0
3 27 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 24 1 0 0 0 0
5 29 1 0 0 0 0
6 22 2 0 0 0 0
7 26 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
4.2 InChI
InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
4.3 InChIKey
AKNNEGZIBPJZJG-MSOLQXFVSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
4.5 Isomeric SMILES
CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
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)
