3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-1.8811 1.2916 -2.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1944 2.4596 0.4001 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7756 -0.8127 -0.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9494 1.6999 2.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4285 -2.2219 -0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8355 -0.2953 1.9232 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0386 -3.7261 1.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4996 -0.0595 -0.7644 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8298 1.2870 -1.3803 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9508 0.1109 -0.1074 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0672 2.1948 -0.2224 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6067 -0.1183 0.3706 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5923 1.7409 -2.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0198 1.3530 0.6403 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9234 1.3206 0.8942 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5887 -1.2351 -1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0453 0.4044 -1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3629 -1.1830 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2840 1.8437 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4380 0.6591 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4226 1.5434 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8180 -0.8206 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7531 2.0678 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7813 -3.4609 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9690 -1.5805 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8095 -4.4627 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5142 3.1554 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2470 -0.6202 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4670 2.7999 -2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0443 1.0959 -3.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0407 1.5563 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4510 0.9999 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2395 -1.2647 -2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 -2.1973 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4979 -1.1692 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7783 1.3026 -1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1296 -0.4022 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6392 -1.4418 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3333 -1.0763 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3189 2.5008 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0582 1.1203 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9178 -0.2934 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5182 1.0853 2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4284 1.2376 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6690 2.6889 1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2087 2.6783 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6707 -2.6140 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3007 -1.0964 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8007 -1.5845 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5290 -4.1492 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8109 -4.5620 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1197 -5.4350 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 18 1 0 0 0 0
5 24 1 0 0 0 0
6 22 2 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 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
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,2R,7R,9R,10R,11S,12S)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
4.2 InChI
InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1
4.3 InChIKey
AUGQEEXBDZWUJY-NMAPUUFXSA-N
4.4 Canonical SMILES
CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
4.5 Isomeric SMILES
CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
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)
