3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
2.7793 -2.5037 0.4091 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4639 1.8761 -0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8580 -1.2943 0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5305 0.3896 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8336 -0.0705 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6571 -0.4656 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7926 1.7824 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8834 0.8796 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6339 -1.9586 -0.2525 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2255 0.4629 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2676 2.6872 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5855 2.2425 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9651 0.0262 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1130 2.2636 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2144 -1.4339 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1930 1.3914 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6169 -2.4564 -1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5588 -0.8860 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5530 -1.8348 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3533 1.4486 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5879 -2.5464 1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8576 -2.4112 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0804 3.7578 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3560 3.0053 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8373 -0.6138 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2992 3.3350 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6176 -2.2699 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5687 -3.5507 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7731 -2.0570 -2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5406 -2.1792 -2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7948 -2.8900 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3409 2.1340 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3444 0.9848 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2749 2.0201 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5243 -2.8804 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8125 -3.2730 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 -1.5655 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4332 2.8462 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8884 -2.2647 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 38 1 0 0 0 0
3 18 1 0 0 0 0
3 39 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 14 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 17 1 0 0 0 0
9 22 1 0 0 0 0
10 18 2 0 0 0 0
10 20 1 0 0 0 0
11 12 2 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 19 2 0 0 0 0
15 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
19 31 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 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-(1-methoxyethyl)-1-methylphenanthrene-2,7-diol
4.2 InChI
InChI=1S/C18H18O3/c1-10-14-5-4-12-8-13(19)9-16(11(2)21-3)18(12)15(14)6-7-17(10)20/h4-9,11,19-20H,1-3H3
4.3 InChIKey
WOHLFWISXKNMJJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1C=CC3=CC(=CC(=C32)C(C)OC)O)O
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)
