3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
3.3379 -1.7165 0.7376 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3365 -0.2200 -1.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0907 -2.2307 -1.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 2.6608 -1.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9410 2.5088 1.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8935 -0.2178 1.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9365 -2.0767 1.4436 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4257 3.1334 -1.7513 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5925 -3.2767 1.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7816 -0.2118 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0450 -1.6655 0.0858 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8393 0.4799 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6918 0.4777 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7131 1.8695 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7991 2.5670 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8819 1.8618 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8348 -0.4740 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5367 -0.0243 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1912 1.2074 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8007 4.0621 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4331 1.3259 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1202 -1.1360 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6708 2.3876 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3511 -1.0097 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0056 0.2206 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3430 -3.6307 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1869 2.6166 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4665 -2.4398 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3790 -4.1691 -2.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8092 -2.8799 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3137 -2.1701 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8327 4.4440 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5508 4.4728 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0038 4.4544 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9662 0.3061 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3047 -3.8266 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5494 -4.1316 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5942 1.8591 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5298 3.4470 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6792 2.8302 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9692 2.5822 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8088 -2.6444 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4291 -3.9762 -3.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5693 -5.2460 -2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 -3.6698 -3.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1379 -3.7282 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2952 -3.2632 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6896 -2.3022 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 11 1 0 0 0 0
3 26 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 16 1 0 0 0 0
5 38 1 0 0 0 0
6 17 2 0 0 0 0
7 24 1 0 0 0 0
7 30 1 0 0 0 0
8 23 2 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 25 2 0 0 0 0
21 27 1 0 0 0 0
22 24 2 0 0 0 0
22 28 1 0 0 0 0
24 25 1 0 0 0 0
25 35 1 0 0 0 0
26 29 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
4.2 InChI
InChI=1S/C21H18O9/c1-5-27-21-14-13(20(25)30-21)15(23)9(3)16-18(14)28-17-10(7-22)11(26-4)6-8(2)12(17)19(24)29-16/h6-7,21,23H,5H2,1-4H3
4.3 InChIKey
MVXUYXFLAIPLJT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1C2=C(C(=C(C3=C2OC4=C(C(=CC(=C4C=O)OC)C)C(=O)O3)C)O)C(=O)O1
4.5 Isomeric SMILES
-
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)
