3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
1.7022 -1.9260 2.4730 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4232 -1.4936 -0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3236 -0.7031 0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2422 0.9775 1.7471 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2558 1.2860 -0.6163 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1203 2.0925 0.3517 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9569 2.8344 -1.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 -2.1974 -1.0880 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0423 -0.6794 -0.9887 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2701 -1.2110 -0.1888 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1286 -0.5950 0.0604 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6588 -1.8967 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8656 -1.8615 0.9027 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2121 -1.8113 -2.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3370 0.6203 -1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5371 -0.4704 -0.5876 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8296 -2.8835 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2975 -0.1722 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0997 0.6751 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1424 1.6258 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0488 0.8566 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2356 1.1342 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2702 1.5339 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3592 -0.0900 2.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9088 2.1318 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2100 2.2229 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0089 -2.9294 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9417 -1.3771 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1811 -2.7608 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2106 -2.2537 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1020 -1.4353 -3.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9272 0.4245 -2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5963 1.0926 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4580 -1.6901 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5062 -0.4746 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1810 -3.3411 -2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4260 -3.6877 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4068 2.4968 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1572 -2.3164 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7296 -0.8302 2.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0724 0.7403 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3840 0.2547 2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9636 1.6853 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4478 3.1250 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9381 2.2703 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8763 2.9998 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7828 1.2915 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8747 2.5314 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 16 1 0 0 0 0
2 39 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 19 2 0 0 0 0
5 21 1 0 0 0 0
5 25 1 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
7 20 2 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 20 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 21 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
23 38 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,4'S,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione
4.2 InChI
InChI=1S/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1-3H3/t11-,14+,16+,17+,18+/m0/s1
4.3 InChIKey
SBALNGLYQFMKPR-NQTWQHAWSA-N
4.4 Canonical SMILES
COC1=CC(=O)C2(C1O)C(CC34C2(CCN3)CC(=O)C(=C4OC)OC)Cl
4.5 Isomeric SMILES
COC1=CC(=O)[C@@]2([C@@H]1O)[C@H](C[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)Cl
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)
