3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 53 0 1 0 0 0 0 0999 V2000
-2.6874 0.2557 -1.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1165 2.4125 -0.0794 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6321 2.3210 0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2987 -2.1089 -0.8138 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3432 -0.0613 -0.1325 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.4417 0.6256 -0.5857 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3986 1.3115 0.5017 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4306 0.2434 1.0002 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7393 1.3110 -1.0431 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4690 0.2267 -1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0755 -0.6026 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4794 1.9129 1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6795 -0.6115 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7316 -1.0146 1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5459 -1.4279 0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5038 -0.8583 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6812 -0.5543 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5156 2.8717 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4109 2.1603 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3243 -0.7904 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6511 0.5266 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0689 -0.9159 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -2.5483 1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0770 -1.8968 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5469 -2.7879 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0450 0.7148 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5780 1.9548 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8297 1.1333 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0860 -0.3412 -2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1469 2.4717 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9938 1.1359 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3605 -1.6463 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3714 -0.6497 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4810 -0.7710 2.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4196 -1.8662 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7807 -0.6475 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2853 -1.9328 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4883 -0.7071 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0452 3.7200 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1367 3.2702 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0656 1.1391 -1.0205 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5008 1.0480 0.7081 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1957 -1.3617 0.8117 H 1 0 0 0 0 0 0 0 0 0 0 0
6.7676 -1.2702 -0.9151 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7146 2.7680 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9409 -3.2354 2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1115 -3.6700 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6650 -2.9345 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 7 1 0 0 0 0
2 45 1 0 0 0 0
3 19 2 0 0 0 0
4 24 1 0 0 0 0
4 48 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
8 14 1 0 0 0 0
8 26 1 0 0 0 0
9 19 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 2 0 0 0 0
11 20 1 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
20 24 2 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
25 47 1 0 0 0 0
M ISO 4 41 2 42 2 43 2 44 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[(2,2,3,3-tetradeuteriocyclopropyl)methyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
4.2 InChI
InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1/i1D2,2D2
4.3 InChIKey
DQCKKXVULJGBQN-FLTDTWANSA-N
4.4 Canonical SMILES
C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)O
4.5 Isomeric SMILES
[2H]C1(C(C1([2H])[2H])CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)[2H]
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)
