3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-0.5385 -1.0960 -0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7274 3.3572 0.1203 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4701 -3.1301 -0.6974 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8766 -0.3495 1.9967 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6539 0.2417 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7006 1.4551 -0.4553 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2973 1.2113 -0.1119 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0753 0.2443 -1.0361 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9595 0.4273 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7332 -0.8792 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1314 2.5988 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5633 0.2424 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1909 0.7997 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1967 -0.1676 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7077 -1.8552 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9560 -1.4869 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5372 0.2020 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0452 -0.0557 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4556 0.5391 -1.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4953 0.6790 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4186 -0.0569 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8290 0.5374 -1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3105 0.2396 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8763 1.0086 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5433 -4.0651 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 -0.6412 2.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7306 1.2981 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8905 0.4956 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0971 3.1091 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3190 2.5535 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3819 1.8050 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7807 -2.1871 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9731 -0.6573 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4274 0.9852 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3121 -0.2983 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0958 0.7737 -2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0816 1.5615 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5923 -0.0853 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8163 4.2370 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5127 0.7705 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8300 1.7959 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3431 0.1245 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8357 -4.2017 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3920 -3.7880 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1745 -5.0311 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1137 0.4684 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2951 2.2588 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2492 0.2190 3.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3332 -1.5472 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4396 -0.8450 3.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 39 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 46 1 0 0 0 0
6 24 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 11 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 14 2 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 24 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
4.2 InChI
InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19+/m1/s1
4.3 InChIKey
SBLZVJIHPWRSQQ-BEFAXECRSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CCCO
4.5 Isomeric SMILES
COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)CCCO
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)
