3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
0.7348 -0.1446 -0.9805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0287 -1.6473 -1.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3150 -0.3519 0.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5957 -0.7232 2.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3701 -1.7302 -2.6598 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2182 -1.5241 -1.9343 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5797 -2.0033 0.8933 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2180 3.4419 -0.5078 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4621 -0.5741 -0.3279 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6001 -0.4349 3.4563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9180 -2.8222 -0.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7724 4.5322 -0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 0.6463 -0.3599 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9090 0.2175 0.0579 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5216 -0.5553 -0.4384 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9731 0.4330 1.5832 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1308 1.6232 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9483 1.5013 1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2448 -1.1544 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 -0.9412 -0.4695 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8910 -1.0129 -1.5412 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1397 -1.7239 -1.0192 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5646 -1.1694 0.3406 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3745 -1.1165 1.3015 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0042 2.5846 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3496 -1.9454 -1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6212 -1.6399 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 -0.4584 2.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7545 4.3771 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8549 -0.8889 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3971 5.2048 -1.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5245 1.1531 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5860 0.9467 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3644 -0.9352 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9729 0.7514 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8724 2.0850 2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 -1.9572 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1427 -0.0076 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9807 -2.8073 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9968 -0.1694 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9978 -2.1254 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0796 3.1943 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9383 2.0429 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5747 -2.9109 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6362 -0.5000 3.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5411 -1.0091 3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 0.5774 2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1390 -2.6267 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3724 -0.5675 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2020 -2.8898 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8583 -0.0073 4.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4175 0.0481 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0610 -1.4007 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1647 -1.5053 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5456 5.7276 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1804 5.9479 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3209 4.5650 -2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 45 1 0 0 0 0
5 21 1 0 0 0 0
5 48 1 0 0 0 0
6 22 1 0 0 0 0
6 49 1 0 0 0 0
7 23 1 0 0 0 0
7 50 1 0 0 0 0
8 25 1 0 0 0 0
8 29 1 0 0 0 0
9 27 1 0 0 0 0
9 30 1 0 0 0 0
10 28 1 0 0 0 0
10 51 1 0 0 0 0
11 27 2 0 0 0 0
12 29 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 25 1 0 0 0 0
18 36 1 0 0 0 0
19 26 2 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 28 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 31 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
4.2 InChI
InChI=1S/C19H26O12/c1-7(21)28-5-8-3-10(22)13-9(17(26)27-2)6-29-18(12(8)13)31-19-16(25)15(24)14(23)11(4-20)30-19/h3,6,10-16,18-20,22-25H,4-5H2,1-2H3/t10-,11+,12+,13-,14+,15-,16+,18-,19-/m0/s1
4.3 InChIKey
YSOBQIMODQOGKQ-HOZAMIDDSA-N
4.4 Canonical SMILES
CC(=O)OCC1=CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O
4.5 Isomeric SMILES
CC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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)
