3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
-0.8738 1.5834 0.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0927 -3.1644 -1.6486 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2278 -3.4952 0.5749 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0220 -2.1032 1.6008 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5859 -2.4092 0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9274 1.5110 1.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 -1.2341 1.1084 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5771 3.7183 0.6697 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3242 2.5584 -1.7424 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3382 1.5594 -2.7396 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3889 2.0871 -0.2603 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3479 0.1819 -2.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5138 1.1241 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2603 -0.8074 -1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6715 3.1139 -2.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4486 -0.2804 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 -0.9944 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4502 2.1645 -4.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4011 -1.5232 -2.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7017 1.6939 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 -1.9083 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5810 -1.0504 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9932 -2.4030 -1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5014 -2.5903 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8035 0.9122 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7443 -0.4631 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7626 2.5126 0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2358 -3.8563 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 1.8633 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5645 -1.2738 2.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0585 -2.8831 -1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9076 1.9142 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8951 -1.7186 2.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8052 2.4340 2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4464 0.6833 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9966 1.8245 2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6377 0.0738 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4129 0.6444 1.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3579 3.4224 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3758 1.4192 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6009 2.9877 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4327 0.2516 -2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 -0.2374 -3.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4099 2.3234 -2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0823 3.8234 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5602 3.6643 -3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0967 1.5441 -4.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5249 2.2300 -4.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8906 3.1664 -4.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 -1.3814 -3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7728 2.7728 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2219 -3.6240 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1759 -4.9351 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6494 -1.4151 2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 -0.2207 2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1470 -1.5615 3.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 -3.9658 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1278 -2.6773 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5064 -2.4304 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7430 2.3700 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4893 2.6544 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2806 1.0494 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8005 -2.3240 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0286 -2.3463 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9547 -0.8859 3.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4932 3.3517 2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8782 0.2383 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6001 2.2684 3.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9649 -0.8416 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3411 0.1704 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 27 1 0 0 0 0
2 23 1 0 0 0 0
2 28 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 21 1 0 0 0 0
4 30 1 0 0 0 0
5 22 1 0 0 0 0
5 31 1 0 0 0 0
6 25 1 0 0 0 0
6 32 1 0 0 0 0
7 26 1 0 0 0 0
7 33 1 0 0 0 0
8 27 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 16 1 0 0 0 0
13 20 2 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 22 2 0 0 0 0
17 21 2 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 23 1 0 0 0 0
19 50 1 0 0 0 0
20 25 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
25 26 2 0 0 0 0
27 29 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 34 2 0 0 0 0
29 35 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 36 1 0 0 0 0
34 66 1 0 0 0 0
35 37 2 0 0 0 0
35 67 1 0 0 0 0
36 38 2 0 0 0 0
36 68 1 0 0 0 0
37 38 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(8R,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate
4.2 InChI
InChI=1S/C30H32O8/c1-16-12-19-13-22-27(37-15-36-22)28(34-5)23(19)24-20(14-21(32-3)26(33-4)29(24)35-6)25(17(16)2)38-30(31)18-10-8-7-9-11-18/h7-11,13-14,16-17,25H,12,15H2,1-6H3/t16-,17-,25+/m0/s1
4.3 InChIKey
XUGSROZUUURBSW-XOWTYJCDSA-N
4.4 Canonical SMILES
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1C)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3
4.5 Isomeric SMILES
C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@H]1C)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3
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)
