3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
1.8230 -1.5662 -0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6551 2.7403 -0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3049 0.1102 0.9591 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4093 0.1853 -1.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3061 -2.8974 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0111 -3.1040 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0507 -2.0952 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4578 -0.7197 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9266 -0.5237 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1366 -3.1791 1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3844 -3.8402 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4719 0.7825 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3080 0.3897 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5924 1.8925 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7895 1.6800 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8583 1.0347 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1097 3.1959 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7581 0.2224 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3566 2.3360 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4827 3.4157 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7262 -0.0595 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3741 -4.1233 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2214 -2.9646 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 -2.3685 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8525 -2.1319 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7667 -4.1944 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0922 -3.0630 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4474 -2.4739 2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5788 -3.6313 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3378 -3.6938 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0928 -4.8911 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 0.2142 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4731 4.0764 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4272 2.5030 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8681 4.4286 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2638 3.4809 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2263 0.8054 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0219 -0.1340 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0150 -0.9818 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
2 36 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
16 19 1 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
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 35 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
methyl 6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate
4.2 InChI
InChI=1S/C17H18O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-7,18H,8-9H2,1-3H3
4.3 InChIKey
AKPYYGWMASCNAF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)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)
