3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
2.2359 0.7997 -0.7828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1785 -2.1985 0.6512 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2267 1.3963 0.9502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9109 -3.6196 1.2118 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1384 -1.6555 0.3710 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3216 -0.3997 -2.2312 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0266 0.0403 -0.2620 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9236 0.6020 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 -0.0642 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5229 -1.2896 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 -1.4111 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7706 -0.3511 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1631 -0.4224 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4867 0.6208 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6141 -2.5555 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7901 0.5121 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7130 -0.8576 -1.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0025 0.7142 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7797 -1.5635 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0068 -2.6293 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0548 -0.2814 -1.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0162 -0.9662 -2.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9045 1.2454 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3026 1.7267 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5574 0.4383 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9619 3.0293 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8427 0.4709 1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2952 3.9864 1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1932 3.6435 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4292 -0.3651 2.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8228 1.4045 0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0203 0.6960 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0033 -0.0367 -2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5694 1.5810 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 -1.4065 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9674 0.3336 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5613 1.1356 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4852 -3.5200 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5401 2.1875 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6257 1.5793 -0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2161 -1.5876 -3.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8719 1.3410 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8964 -0.2402 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0068 1.4451 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9613 -3.4942 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3828 -2.5147 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9734 -0.2092 -1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8625 3.4959 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9004 4.8156 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3800 4.3932 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8550 2.9592 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2933 4.1338 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8074 4.4088 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2503 -0.9792 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8128 0.2728 3.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6834 -1.0384 3.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4392 1.8972 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4883 0.8421 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3584 2.2079 0.3077 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 10 2 0 0 0 0
3 14 1 0 0 0 0
3 44 1 0 0 0 0
4 15 1 0 0 0 0
4 45 1 0 0 0 0
5 19 1 0 0 0 0
5 46 1 0 0 0 0
6 21 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 14 2 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 13 2 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
15 20 1 0 0 0 0
16 21 2 0 0 0 0
16 23 1 0 0 0 0
17 22 2 0 0 0 0
17 35 1 0 0 0 0
18 24 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 31 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
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChI
InChI=1S/C25H28O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)29)18-12-31-25-17(8-6-14(3)4)20(27)11-21(28)22(25)24(18)30/h5-6,9-11,18,26-29H,7-8,12H2,1-4H3
4.3 InChIKey
FSHPJPOJLGCQOJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1O)C2COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)O)C
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)
