3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-0.0054 2.6842 0.2236 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2229 0.8870 -0.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1958 -0.4128 -0.5855 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1982 -0.6436 -0.6567 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0739 -1.8333 -1.8781 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4160 1.0700 -0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7424 -2.2792 -1.0860 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3088 2.0056 -1.0277 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8139 1.8097 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5197 0.7056 -1.0869 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6157 1.0925 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2373 2.2102 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2034 1.2031 -2.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5576 3.1290 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8374 0.4963 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0441 2.7561 1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6867 1.0245 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2848 2.1565 1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1821 -1.6367 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5562 0.6120 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9662 0.3743 1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4159 -1.2831 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3059 -0.7077 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6615 -2.7078 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7777 -0.3365 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9507 -3.0714 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9695 -0.8363 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1945 -3.2416 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0468 -1.7958 2.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2970 -0.5497 0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0674 -2.8811 1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0322 2.6887 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8626 0.5484 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6448 1.6863 -3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9931 0.1290 -2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2570 1.3303 -2.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0639 3.9436 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5836 3.3992 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5919 3.1314 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7316 3.6262 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9333 2.5772 2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6358 0.7798 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2583 -1.1990 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8852 -0.6319 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5184 -3.8049 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7512 -3.5004 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5789 -2.1851 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7887 -4.0174 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4877 -2.7446 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0624 -2.0172 3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6673 -1.3770 3.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0898 -0.5337 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3442 0.4216 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5402 -1.3316 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7123 -3.7626 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8276 -2.5536 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6412 -2.0873 0.9337 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 20 1 0 0 0 0
3 10 1 0 0 0 0
3 19 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 10 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 33 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 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
18 41 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 42 1 0 0 0 0
22 23 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 28 2 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 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
[(8S,9R)-8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
4.2 InChI
InChI=1S/C24H26O7/c1-7-14(4)23(27)30-21-19-16(10-8-15-9-11-17(25)29-20(15)19)28-22(21)24(5,6)31-18(26)12-13(2)3/h7-12,21-22H,1-6H3/b14-7-/t21-,22+/m1/s1
4.3 InChIKey
XAQHSTCVGOTLHK-MKKZQTCBSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C=C(C)C
4.5 Isomeric SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C=C(C)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)
