3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-4.5670 1.4825 0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8780 -0.2852 -0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9686 -0.8094 -0.1437 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8734 -1.7200 1.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2298 1.5479 0.4138 N 0 3 1 0 0 0 0 0 0 0 0 0
0.4136 0.2059 0.8371 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0353 1.7936 -1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7472 1.5287 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3160 -0.9961 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8815 0.1132 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5340 1.8237 -1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3432 2.7106 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4895 0.2823 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3860 0.8352 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8153 -0.9275 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7300 -0.7444 1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8893 0.3155 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7363 0.6917 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5484 -2.0851 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0687 -0.8803 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5710 -0.1641 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6099 -0.8409 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9386 -2.0424 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1946 -1.3016 -1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5260 -0.5338 -1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2962 0.1641 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4377 2.7432 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4587 0.9953 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1635 2.4070 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8594 1.6643 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0245 -1.9045 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0291 -1.1403 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9189 2.8295 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6630 1.6610 -2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1398 3.6353 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1239 2.5168 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4236 2.7766 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3414 -1.3141 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1402 1.2591 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0349 -3.0289 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4891 -2.9497 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5216 1.3042 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7748 -1.6630 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8992 -2.2877 -1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2765 -1.2975 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7004 -1.0981 -2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2635 -1.3266 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1788 0.4340 -1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6144 -0.5001 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 42 1 0 0 0 0
2 21 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 43 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 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 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 22 2 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
22 23 1 0 0 0 0
23 41 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
M CHG 1 5 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol
4.2 InChI
InChI=1S/C20H23NO4/c1-21-7-6-13-9-19(25-3)17(22)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1
4.3 InChIKey
LKLWVKCEYSPQHL-KKSFZXQISA-O
4.4 Canonical SMILES
C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)OC)O)O)OC
4.5 Isomeric SMILES
C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)O)O)OC
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)
