3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
1.0467 0.2404 2.1094 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7718 1.7689 -1.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3145 3.4994 0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5142 -2.5695 -0.5159 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8803 -0.2901 0.2898 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3213 -3.4544 0.2674 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8091 -0.1612 -0.3207 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8139 2.1729 0.5589 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2905 1.2879 -0.6004 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7245 2.2528 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7284 -0.1925 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3827 1.6098 1.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 0.9520 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4050 -0.5569 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 -1.0633 -1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4564 -1.3749 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1957 -1.6189 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8246 0.9031 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1251 -2.1116 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6029 -2.4757 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8429 -1.4095 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5272 -0.2701 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5343 2.8613 -2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 1.2938 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0510 2.9936 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0658 2.6321 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4758 1.7197 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0111 2.1926 2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9831 -0.8439 -2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9404 -2.2839 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0022 4.0351 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5759 -1.8712 2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3582 1.7931 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4452 -2.7237 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3932 2.8994 -3.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6076 2.7580 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1561 3.8072 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8789 -3.2537 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1803 0.5888 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 23 1 0 0 0 0
3 8 1 0 0 0 0
3 31 1 0 0 0 0
4 21 1 0 0 0 0
4 38 1 0 0 0 0
5 22 1 0 0 0 0
5 39 1 0 0 0 0
6 20 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 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
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 18 2 0 0 0 0
14 17 2 0 0 0 0
15 19 2 0 0 0 0
15 29 1 0 0 0 0
16 21 1 0 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
21 22 2 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,9R,17R)-4,5,9-trihydroxy-17-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one
4.2 InChI
InChI=1S/C17H16O6/c1-22-15-16(21)7-9-4-12(19)13(20)6-11(9)17(15)3-2-10(18)5-14(17)23-8-16/h2-6,15,19-21H,7-8H2,1H3/t15-,16+,17+/m0/s1
4.3 InChIKey
GUHDLXNWTKIBDJ-GVDBMIGSSA-N
4.4 Canonical SMILES
CO[C@H]1[C@]2(CC3=CC(=C(C=C3[C@@]14C=CC(=O)C=C4OC2)O)O)O
4.5 Isomeric SMILES
-
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)
