3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-1.5108 -1.2183 -1.4175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2355 -2.2082 1.4101 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9690 -0.0670 -0.3077 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9567 0.4766 0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 -0.5413 -0.0133 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4169 0.6080 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1437 -0.7888 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8872 0.4206 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8759 -0.2810 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3436 -0.4589 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8214 1.1531 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7276 -1.1286 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3971 0.8208 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7138 -0.6305 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1889 0.9897 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6346 0.0955 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0987 -0.8742 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7681 1.0751 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6190 0.2276 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8544 0.7093 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4207 1.6206 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1475 -1.4417 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1287 1.5800 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2227 0.6443 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0613 0.0984 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4341 -1.5850 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4864 1.8517 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7547 1.4919 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0648 -1.3258 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8484 1.5884 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7687 -1.5297 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1052 1.9470 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9705 -2.6763 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7627 0.4530 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8750 0.4536 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7269 1.7820 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0092 2.5478 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2337 1.5261 -1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5066 1.6661 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 33 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 27 1 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-methoxy-2-[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]phenol
4.2 InChI
InChI=1S/C17H18O4/c1-19-13-5-6-15(16(18)8-13)12-7-11-3-4-14(20-2)9-17(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-/m0/s1
4.3 InChIKey
FWAWTPASGRNXTO-LBPRGKRZSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)OC)OC2)O
4.5 Isomeric SMILES
COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)OC)OC2)O
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)
