3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
2.6768 2.4502 -1.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8914 1.9816 -0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4876 0.3977 -2.5864 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7319 -3.6124 1.3142 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0743 -2.3210 -0.1117 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6455 -5.6415 1.2825 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1247 1.8632 -2.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7508 1.3423 0.9736 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5092 2.4708 -0.1282 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0952 -0.0210 0.2231 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9909 -0.4263 -0.8222 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4331 3.9674 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3518 2.0655 -1.0791 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6492 0.7303 -1.7881 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9528 1.7697 1.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3772 -1.2097 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3374 -1.7527 -1.5834 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6170 4.2379 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8004 3.1714 2.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5559 1.0847 1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7724 -2.4804 0.4379 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7529 -2.7939 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5899 4.9859 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1164 4.3714 1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3965 -1.5986 -2.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2284 -4.0011 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8696 -4.5424 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9675 1.6288 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5098 -3.5014 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9251 0.9057 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0690 0.4411 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0938 -0.3004 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1214 -0.2023 1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0103 -1.0809 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0920 -0.9038 2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9809 -1.7824 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0216 -1.6938 1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0266 0.1443 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0773 -0.6614 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2456 2.8260 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4798 0.8930 -2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8901 1.7191 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 1.0723 2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1883 -0.9515 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4964 -1.4206 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4234 -2.1054 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4877 5.2118 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5554 4.3207 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9643 3.1999 3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6973 3.4081 3.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2820 0.5800 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8552 0.4423 2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1687 1.9847 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5212 4.8422 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6082 6.0158 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7579 4.9201 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1325 5.4391 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0606 3.8568 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7530 4.2325 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4678 2.6753 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0105 -0.9993 -3.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3081 -1.1142 -2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6678 -2.5702 -3.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9065 -0.4052 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4438 -4.4849 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6452 -4.3263 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4944 -3.2864 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8661 -3.8068 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6416 0.7650 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2870 0.5912 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4326 0.4167 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9908 -1.1612 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1275 -0.8313 3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7050 -2.3976 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7780 -2.2390 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 60 1 0 0 0 0
2 13 1 0 0 0 0
2 28 1 0 0 0 0
3 14 1 0 0 0 0
3 64 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 21 1 0 0 0 0
5 29 1 0 0 0 0
6 27 2 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 21 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 22 1 0 0 0 0
17 25 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
22 26 2 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 65 1 0 0 0 0
28 30 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 31 2 0 0 0 0
30 69 1 0 0 0 0
31 32 1 0 0 0 0
31 70 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 71 1 0 0 0 0
34 36 2 0 0 0 0
34 72 1 0 0 0 0
35 37 2 0 0 0 0
35 73 1 0 0 0 0
36 37 1 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate
4.2 InChI
InChI=1S/C30H38O7/c1-18-20-16-23(32)37-29(20,35-5)17-21-24(18)25(33)26(30(34)27(2,3)14-9-15-28(21,30)4)36-22(31)13-12-19-10-7-6-8-11-19/h6-8,10-13,16,18,21,24-26,33-34H,9,14-15,17H2,1-5H3/b13-12+/t18-,21-,24-,25+,26+,28+,29+,30+/m0/s1
4.3 InChIKey
LJLXYFXCWJXAPZ-ZPZROSRQSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]2[C@H](C[C@@]3(C1=CC(=O)O3)OC)[C@]4(CCCC([C@@]4([C@@H]([C@@H]2O)OC(=O)/C=C/C5=CC=CC=C5)O)(C)C)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)
