3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
4.6377 -1.3892 -0.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9264 0.0410 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5472 2.2252 1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0883 0.9252 -0.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3774 -1.2698 -0.2590 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.2406 -0.1098 0.4292 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4269 1.1688 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3530 -2.5098 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7613 -0.0597 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 -1.4086 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7447 -2.4232 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4741 -1.1777 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 1.0938 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5855 -0.1454 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4860 1.0701 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9849 -0.1970 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8712 -1.1254 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6879 2.2601 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8776 1.1089 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5693 0.0147 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7277 0.9702 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0796 2.1972 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9995 -1.7913 1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4678 0.5316 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0318 -0.1829 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1507 2.0324 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0677 1.3629 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4227 -2.6939 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1642 -3.3689 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2327 -2.2104 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8673 -1.6921 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3166 -3.3108 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6683 -2.4243 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9710 1.9319 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4157 -1.9833 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1936 3.2236 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6457 3.1142 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5014 2.0678 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4307 1.8272 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4237 -2.7977 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1284 -1.8157 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7575 -1.1158 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1722 -0.1141 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1388 1.5588 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5583 0.5226 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 38 1 0 0 0 0
4 21 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 2 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 21 2 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
21 22 1 0 0 0 0
22 37 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(13aS)-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
4.2 InChI
InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
4.3 InChIKey
JKPISQIIWUONPB-HNNXBMFYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O
4.5 Isomeric SMILES
COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O
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)
