3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-1.3908 2.6775 0.6092 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3009 -0.2430 -0.6895 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8969 -1.0017 0.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8340 -0.5596 -1.0662 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7362 -0.8976 -2.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7665 -2.3795 -0.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4019 -2.0444 -1.8299 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4565 1.7079 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2696 0.7345 -0.6248 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9158 0.0249 -0.5814 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1745 1.0058 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1246 2.2485 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7413 2.5317 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5598 1.0248 1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5234 0.7025 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8983 3.1614 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5516 1.5991 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2313 2.8387 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2210 -1.1251 -1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2619 -1.7160 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9252 1.2183 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1390 -0.9491 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1998 0.0236 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8211 -2.4397 -1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8286 -1.5731 1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8140 -0.4708 2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4188 -2.4845 2.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 -3.6151 2.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3031 1.3393 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7107 -0.4289 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8572 3.2838 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6994 3.0854 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6344 1.8985 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3446 0.2621 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6151 0.5640 2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7836 1.7619 2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6622 4.1303 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0072 3.5631 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7220 1.9189 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2231 -0.2654 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8737 -2.3031 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2671 -2.8593 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7567 -3.1366 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2161 -0.5718 3.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6842 -0.5560 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3426 0.5095 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8184 -2.4177 3.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0359 -4.5637 2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9252 -3.6761 1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3878 -3.5134 3.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 10 1 0 0 0 0
3 20 1 0 0 0 0
4 15 1 0 0 0 0
4 22 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate
4.2 InChI
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1
4.3 InChIKey
LYUZYPKZQDYMEE-YRCPKEQFSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C
4.5 Isomeric SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C
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)
