3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
1.4302 -1.2158 -1.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2371 0.7448 -0.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4534 -3.1693 -0.8185 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3299 2.6930 0.2234 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2843 3.3834 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6011 0.1706 0.5427 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4514 -0.1554 -1.4750 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0154 1.7433 1.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6341 2.3472 1.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9102 -4.8492 -0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6439 3.3048 -1.9820 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2189 -1.3923 0.7839 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6430 -1.0940 0.1144 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8602 -0.4218 0.1142 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4864 1.0916 0.2679 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7905 -2.1559 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0070 0.3961 0.3757 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1721 -2.8919 0.5541 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9628 1.3723 -0.1901 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3112 -0.6595 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5346 2.0546 -0.4117 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2421 -3.6023 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9193 -3.8657 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2073 -1.1510 2.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3272 0.2171 -0.1090 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9232 1.6400 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9975 -2.0905 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4084 -1.9952 1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4196 2.1096 -1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8808 2.3595 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9659 1.4324 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9495 1.7408 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3445 -4.1778 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6462 3.5549 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2062 1.9979 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5405 -4.3555 -2.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0080 4.8894 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9042 -0.6506 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5204 1.3361 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1152 0.5514 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0624 -3.1038 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0019 1.3076 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5992 -1.7067 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3826 -0.4618 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9813 -4.3266 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1134 -3.8277 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6205 -4.8967 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0585 -3.8278 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8853 -1.8013 2.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4563 -0.1258 2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7778 -1.3640 2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6034 -1.1937 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6782 -2.1188 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6725 -2.9429 -0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7259 -0.9661 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3038 -2.6219 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7493 -2.3080 2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -0.5173 -1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5996 2.7417 -2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3183 2.5665 -2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3059 1.1194 -2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8751 3.4062 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2882 3.3640 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3524 -1.1201 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8513 1.1168 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7394 2.8427 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9588 2.2528 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9428 -3.4359 -2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2540 -5.1654 -2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 -4.6193 -2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9788 4.8316 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2359 5.2145 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 5.6273 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 58 1 0 0 0 0
2 17 1 0 0 0 0
2 32 1 0 0 0 0
3 18 1 0 0 0 0
3 33 1 0 0 0 0
4 19 1 0 0 0 0
4 34 1 0 0 0 0
5 21 1 0 0 0 0
5 63 1 0 0 0 0
6 25 1 0 0 0 0
6 31 1 0 0 0 0
7 25 1 0 0 0 0
7 64 1 0 0 0 0
8 31 2 0 0 0 0
9 32 2 0 0 0 0
10 33 2 0 0 0 0
11 34 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
15 39 1 0 0 0 0
16 22 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 23 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 25 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 26 1 0 0 0 0
21 29 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
26 30 2 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 31 1 0 0 0 0
30 62 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
34 37 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,4aR,5S,6R,6aS,7S,10aR,11aS,11bS)-5,6-diacetyloxy-4a,7,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
4.2 InChI
InChI=1S/C26H36O11/c1-12(27)34-17-8-9-22(4,5)26(33)21(36-14(3)29)20(35-13(2)28)19-15(23(17,26)6)11-25(32)16(24(19,7)31)10-18(30)37-25/h10,15,17,19-21,31-33H,8-9,11H2,1-7H3/t15-,17-,19-,20+,21-,23-,24+,25+,26+/m0/s1
4.3 InChIKey
OXWMFXBPLWSUMS-UPCXZGNHSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3C[C@@]4(C(=CC(=O)O4)[C@@]([C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)O)O)C)O)(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)
