3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
0.9174 1.8996 -0.7076 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4456 -0.5902 0.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2848 0.9697 1.4005 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9974 -2.4196 0.9694 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1611 5.7159 0.7904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0266 5.2636 -1.8059 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4026 -2.7709 -0.8700 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 3.4476 2.5874 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5460 0.1161 -0.8524 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5982 -3.6638 -1.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1129 1.2941 -3.2653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5514 2.1281 1.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7405 0.4429 0.7582 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4817 -1.4279 0.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4961 4.5065 0.4218 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7105 4.2865 -1.0757 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2563 -1.9199 -0.8247 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0626 3.3448 1.2385 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6396 -0.6506 -0.0637 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2468 2.8883 -1.4911 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1056 -2.6525 -0.1346 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4001 0.1924 0.2455 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6053 1.9974 0.6800 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9625 -1.6964 0.2062 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5579 2.6024 -2.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7422 1.4051 1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0036 -0.3201 1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6942 -2.0236 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9814 -1.2113 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3252 -0.7250 1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6062 -2.5318 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2641 -2.9223 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3235 -0.8209 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5840 -3.4231 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2817 -1.7195 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9128 -3.0181 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9170 -4.0026 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6730 -1.2998 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1611 -0.6907 -1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 4.6615 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7706 4.4260 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0055 -1.6900 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1575 3.3954 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1600 -0.9197 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8360 2.7721 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4614 -3.1620 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9283 0.5546 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4780 1.8969 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4947 -1.3314 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6369 2.6392 -3.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0531 3.3109 -3.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1554 1.0946 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4542 2.0663 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1116 5.6027 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9701 5.1391 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6401 -3.0075 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3641 3.4038 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0889 0.3719 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2724 -3.2312 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0653 -0.0445 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0419 -3.9339 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3255 1.1314 -4.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2997 -4.4399 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7911 2.8925 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3431 -3.6622 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7211 -4.1432 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4696 -4.9866 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0714 0.9009 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9675 -1.3074 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3484 -0.6506 -2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5152 0.3260 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 15 1 0 0 0 0
5 54 1 0 0 0 0
6 16 1 0 0 0 0
6 55 1 0 0 0 0
7 17 1 0 0 0 0
7 56 1 0 0 0 0
8 18 1 0 0 0 0
8 57 1 0 0 0 0
9 19 1 0 0 0 0
9 58 1 0 0 0 0
10 21 1 0 0 0 0
10 59 1 0 0 0 0
11 25 1 0 0 0 0
11 62 1 0 0 0 0
12 26 1 0 0 0 0
12 64 1 0 0 0 0
13 33 1 0 0 0 0
13 68 1 0 0 0 0
14 38 2 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 42 1 0 0 0 0
18 23 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
20 25 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 26 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 33 1 0 0 0 0
30 60 1 0 0 0 0
31 32 2 0 0 0 0
31 34 1 0 0 0 0
32 61 1 0 0 0 0
33 35 2 0 0 0 0
34 36 2 0 0 0 0
34 63 1 0 0 0 0
35 36 1 0 0 0 0
35 38 1 0 0 0 0
36 37 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
38 39 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[1-hydroxy-3-methyl-6,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalen-2-yl]ethanone
4.2 InChI
InChI=1S/C25H32O14/c1-8-3-10-4-11(36-24-22(34)20(32)17(29)13(6-26)38-24)5-12(16(10)19(31)15(8)9(2)28)37-25-23(35)21(33)18(30)14(7-27)39-25/h3-5,13-14,17-18,20-27,29-35H,6-7H2,1-2H3/t13-,14-,17-,18-,20+,21+,22-,23-,24-,25-/m1/s1
4.3 InChIKey
FGAOJGGJKFNCNJ-DJKNCCAPSA-N
4.4 Canonical SMILES
CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 Isomeric SMILES
CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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)
