3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
3.5396 -0.1427 0.0327 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5525 -0.8873 -1.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7661 1.7999 1.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3278 1.4023 -0.3271 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0268 3.1941 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7095 -2.4838 -1.1447 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4107 1.8385 -1.1933 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3880 -2.3790 1.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2065 -0.2394 1.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6958 -3.1854 0.3281 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1822 -2.7945 1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9330 -0.1543 -0.9043 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7975 -0.3710 -0.8191 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9865 1.1443 -0.7452 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3210 -0.7253 -1.0118 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0128 1.7756 0.2499 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5844 1.2822 0.0194 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0921 -2.2329 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4463 1.4593 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6614 1.8133 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8825 0.7581 2.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9553 -2.5334 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6892 1.4645 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2524 0.7635 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4680 0.4075 2.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5175 -2.8169 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6808 0.4014 0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4313 0.8442 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7454 1.5140 -1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8708 0.5824 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4463 -2.9243 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3043 -0.5829 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8079 1.4992 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6684 -0.8302 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1720 1.2518 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6023 0.0871 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1893 -0.8224 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8759 1.6030 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9506 -0.3514 -1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3370 1.5637 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2206 1.6603 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4621 -2.6761 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6147 -2.7304 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6182 -1.8504 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9203 0.9771 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3884 3.5641 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0851 2.3746 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 0.4803 2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8882 -0.1358 2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1727 -2.0016 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4935 -3.7685 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1868 1.8875 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5886 -1.3084 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4884 2.4114 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9907 -1.7415 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8947 1.9700 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3504 -3.2523 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0493 -1.0032 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 44 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 14 1 0 0 0 0
4 45 1 0 0 0 0
5 16 1 0 0 0 0
5 46 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 29 1 0 0 0 0
8 22 2 0 0 0 0
9 27 2 0 0 0 0
10 31 1 0 0 0 0
10 57 1 0 0 0 0
11 31 2 0 0 0 0
12 36 1 0 0 0 0
12 58 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 25 2 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
25 49 1 0 0 0 0
26 31 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
32 34 1 0 0 0 0
32 53 1 0 0 0 0
33 35 2 0 0 0 0
33 54 1 0 0 0 0
34 36 2 0 0 0 0
34 55 1 0 0 0 0
35 36 1 0 0 0 0
35 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
4.2 InChI
InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17-,21-,22+,23-,24-/m1/s1
4.3 InChIKey
MTXMHWSVSZKYBT-ASDZUOGYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O
4.5 Isomeric SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O
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)
