3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 55 0 1 0 0 0 0 0999 V2000
-3.4189 0.2836 -0.6722 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5994 0.4711 1.5042 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2768 -0.1207 0.6767 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6120 -0.8895 -2.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0093 -0.6426 2.4840 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6494 -0.0955 -3.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5048 2.6400 0.2715 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7314 -2.2540 0.3761 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5430 -2.2572 -0.3394 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7845 -0.2499 -0.8262 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1685 2.7816 0.9418 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7775 -3.2974 0.9639 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4526 3.6960 -0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9862 -0.5853 0.2782 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7520 -0.1482 -1.1678 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9248 -0.0020 1.2113 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2970 -0.3864 -1.5785 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5169 -0.2207 0.6577 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0100 0.1492 -2.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2789 0.4029 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4245 0.2246 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8143 0.1644 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7035 -0.9348 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7850 1.4572 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5612 1.5650 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6519 -0.8473 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 -1.0756 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5389 1.3336 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7777 -1.1394 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3758 -2.2572 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4836 0.0084 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8972 1.2615 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8597 2.6521 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8148 -1.6874 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0127 -1.6793 0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0150 0.9133 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1125 1.0650 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0575 -1.4585 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2823 -1.2932 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1768 1.2299 -3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6199 -0.3440 -3.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9255 -0.4955 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6304 -0.4395 -2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8478 -1.5928 2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2111 -1.7473 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4808 2.1479 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1110 0.3398 -2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1214 -2.1105 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5574 -1.9628 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1005 2.6486 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 42 1 0 0 0 0
4 15 1 0 0 0 0
4 43 1 0 0 0 0
5 16 1 0 0 0 0
5 44 1 0 0 0 0
6 19 1 0 0 0 0
6 47 1 0 0 0 0
7 24 1 0 0 0 0
7 33 1 0 0 0 0
8 27 1 0 0 0 0
8 30 1 0 0 0 0
9 29 1 0 0 0 0
9 34 1 0 0 0 0
10 31 1 0 0 0 0
10 34 1 0 0 0 0
11 25 1 0 0 0 0
11 50 1 0 0 0 0
12 30 2 0 0 0 0
13 33 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 26 2 0 0 0 0
23 30 1 0 0 0 0
24 25 1 0 0 0 0
26 45 1 0 0 0 0
27 29 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 31 2 0 0 0 0
31 32 1 0 0 0 0
32 46 1 0 0 0 0
34 48 1 0 0 0 0
34 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
12-hydroxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-dione
4.2 InChI
InChI=1S/C21H16O13/c22-3-9-12(23)14(25)15(26)21(32-9)31-7-1-5-10-11-6(19(27)33-17(10)13(7)24)2-8-16(30-4-29-8)18(11)34-20(5)28/h1-2,9,12,14-15,21-26H,3-4H2/t9-,12-,14+,15-,21-/m1/s1
4.3 InChIKey
IDAFRNDKIRARME-OZJCBLQYSA-N
4.4 Canonical SMILES
C1OC2=C(O1)C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)OC6C(C(C(C(O6)CO)O)O)O)C(=O)O3
4.5 Isomeric SMILES
C1OC2=C(O1)C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)O3
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)
