3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
92 97 0 1 0 0 0 0 0999 V2000
-9.2690 -0.2098 -0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4717 3.7933 1.3556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6309 1.1833 1.0467 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 3.7123 -1.1039 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3659 1.6421 -2.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8811 0.7167 2.9223 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5339 -0.2171 -2.6972 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6304 -3.1689 0.9116 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8797 -2.4450 -1.7504 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1303 -1.1912 0.8647 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.1389 0.9346 0.1304 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2638 0.1156 1.0115 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0414 -1.1914 1.2629 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9028 -0.0729 0.2878 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8791 -1.2892 -0.0017 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3567 0.1553 -0.1044 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7109 1.1279 -0.2945 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0983 1.2448 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0462 -0.0950 0.2655 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1586 -2.3828 1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8367 -1.3504 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8897 -2.4471 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0703 -2.2356 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0538 0.3875 -1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0889 2.4402 -0.1424 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5717 0.1389 1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8628 -2.0429 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2444 -0.5774 -1.5815 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6707 2.6182 1.2697 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4346 1.3979 1.7915 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1495 2.5229 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5386 -0.6794 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6713 4.9557 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6581 0.6077 1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8492 3.9242 -2.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5055 -0.1965 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1808 -1.3186 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6272 0.1700 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4243 -0.5854 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9778 -2.0742 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0995 -1.7075 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5880 0.6844 -3.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4521 -3.4738 2.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2490 -3.5216 -2.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1151 0.6315 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7246 -1.0409 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0799 -0.2982 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2345 -1.5427 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0601 0.3898 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8972 0.9438 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 1.5460 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6532 2.0490 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9192 -0.2847 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7198 -3.3183 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8693 -2.3122 2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6797 1.1253 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9946 -1.6028 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2862 -2.1897 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2842 -3.2800 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1339 -2.6787 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7216 -2.0463 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7326 -3.2751 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4040 1.4251 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3538 0.2269 -2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5931 3.2698 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1579 -0.7364 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2630 0.2223 2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2378 -2.3912 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7355 -2.7012 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6250 -0.4801 -2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1758 2.7418 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6838 1.5916 2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2883 -0.2888 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6039 -1.7693 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7828 -0.3066 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0133 5.1156 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0853 4.9043 2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3411 5.8173 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2543 4.9276 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4503 3.8623 -3.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6516 3.1961 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0463 -1.5600 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1171 1.0453 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4573 1.6362 -2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5611 0.2487 -2.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5519 0.8707 -4.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4096 -3.7206 2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8444 -2.6788 2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0431 -4.3715 2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9985 -4.0121 -3.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4452 -3.1490 -3.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8529 -4.2549 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 32 1 0 0 0 0
2 29 1 0 0 0 0
2 33 1 0 0 0 0
3 30 1 0 0 0 0
3 34 1 0 0 0 0
4 31 1 0 0 0 0
4 35 1 0 0 0 0
5 31 2 0 0 0 0
6 34 2 0 0 0 0
7 39 1 0 0 0 0
7 42 1 0 0 0 0
8 40 1 0 0 0 0
8 43 1 0 0 0 0
9 41 1 0 0 0 0
9 44 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 56 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 45 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
13 46 1 0 0 0 0
14 18 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
15 48 1 0 0 0 0
16 24 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 26 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 27 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 28 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 29 1 0 0 0 0
25 31 1 0 0 0 0
25 65 1 0 0 0 0
26 30 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 28 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 36 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 40 1 0 0 0 0
37 82 1 0 0 0 0
38 39 2 0 0 0 0
38 83 1 0 0 0 0
39 41 1 0 0 0 0
40 41 2 0 0 0 0
42 84 1 0 0 0 0
42 85 1 0 0 0 0
42 86 1 0 0 0 0
43 87 1 0 0 0 0
43 88 1 0 0 0 0
43 89 1 0 0 0 0
44 90 1 0 0 0 0
44 91 1 0 0 0 0
44 92 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (1R,15R,17R,18S,19S,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17,18,19,20,21-icosahydroyohimban-19-carboxylate
4.2 InChI
InChI=1S/C33H48N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h11-12,18-24,27-29,31,34H,7-10,13-16H2,1-6H3/t18-,19?,20?,21?,22+,23?,24+,27+,28-,29?,31+/m0/s1
4.3 InChIKey
NNAIQRYDEUTIFW-YTGPIEIDSA-N
4.4 Canonical SMILES
COC1CCC2C3CCN4CC5CC(C(C(C5CC4C3NC2C1)C(=O)OC)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
4.5 Isomeric SMILES
CO[C@@H]1[C@@H](C[C@H]2CN3CCC4C5CCC(CC5NC4[C@H]3C[C@H]2[C@@H]1C(=O)OC)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
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)
