3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
90 95 0 1 0 0 0 0 0999 V2000
-0.6749 2.7757 -1.2237 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8434 0.2006 -0.8905 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4271 3.1860 -0.7289 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5028 3.7160 0.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4904 -0.7048 -2.9057 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4457 0.7596 0.6533 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5869 -0.5535 -2.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4771 -1.0537 2.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7795 -0.9492 0.6723 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5692 -0.0127 1.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8519 1.3626 0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7727 -2.1862 0.2245 N 0 0 1 0 0 0 0 0 0 0 0 0
5.6123 0.1347 1.0654 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3931 0.5726 -0.7796 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7844 -0.6488 -1.4956 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5635 0.2668 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5469 1.8308 -1.0684 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3303 -1.0387 0.9929 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6206 -1.9053 -1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3070 -0.8499 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 1.6531 -0.7267 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5223 0.4041 -1.3926 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8175 -0.9449 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5717 -3.4164 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6263 -1.9851 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0594 -3.3154 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1263 3.0200 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9654 -1.5104 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9286 -0.1786 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9237 2.8992 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2097 -2.0792 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7255 -0.3635 -1.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0797 0.6104 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3678 -1.3002 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3015 0.0237 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1049 4.2904 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0563 -0.5194 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1493 -0.7175 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2139 -0.4650 -1.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4643 -0.6088 -1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3997 -0.8612 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3146 2.1078 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5572 -0.8067 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0620 -1.7839 -2.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2469 -1.0968 2.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3583 0.2542 1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2879 1.1254 2.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6010 0.6623 2.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3971 0.7304 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8287 -0.4650 -2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5776 0.1835 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0582 1.1045 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6125 2.0687 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1774 -1.2656 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1381 -2.7630 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5949 -1.7804 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1921 -1.1454 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1057 -1.6883 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0535 1.5949 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5585 0.5932 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1044 -4.2679 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5228 -3.6572 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6292 -4.1157 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1497 -3.4586 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2937 1.0326 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7150 2.4344 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9262 2.5239 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1628 3.9667 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2770 -3.1102 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9642 1.6321 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3271 -1.7407 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6104 5.2301 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1390 4.1617 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1288 4.3124 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2243 -0.7700 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1508 -0.3067 -2.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7167 2.7061 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9343 2.1591 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3193 2.5430 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3155 -2.4860 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9643 -1.5760 -3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3116 -2.2252 -3.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4973 -1.2519 3.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7091 -0.1444 2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6287 -1.9476 2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4796 1.8174 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6926 1.6323 2.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1776 1.5092 3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4260 -0.0447 3.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2001 0.1373 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 30 1 0 0 0 0
2 22 1 0 0 0 0
2 32 1 0 0 0 0
3 27 1 0 0 0 0
3 36 1 0 0 0 0
4 27 2 0 0 0 0
5 32 2 0 0 0 0
6 35 1 0 0 0 0
6 42 1 0 0 0 0
7 40 1 0 0 0 0
7 44 1 0 0 0 0
8 41 1 0 0 0 0
8 45 1 0 0 0 0
9 43 1 0 0 0 0
9 46 1 0 0 0 0
10 46 1 0 0 0 0
10 47 1 0 0 0 0
11 46 2 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 24 1 0 0 0 0
13 23 1 0 0 0 0
13 29 1 0 0 0 0
13 65 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 49 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 21 1 0 0 0 0
17 27 1 0 0 0 0
17 53 1 0 0 0 0
18 23 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 22 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 22 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
28 29 2 0 0 0 0
28 31 1 0 0 0 0
29 33 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 34 2 0 0 0 0
31 69 1 0 0 0 0
32 37 1 0 0 0 0
33 35 2 0 0 0 0
33 70 1 0 0 0 0
34 35 1 0 0 0 0
34 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 41 1 0 0 0 0
38 75 1 0 0 0 0
39 40 2 0 0 0 0
39 76 1 0 0 0 0
40 43 1 0 0 0 0
41 43 2 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
42 79 1 0 0 0 0
44 80 1 0 0 0 0
44 81 1 0 0 0 0
44 82 1 0 0 0 0
45 83 1 0 0 0 0
45 84 1 0 0 0 0
45 85 1 0 0 0 0
47 48 1 0 0 0 0
47 86 1 0 0 0 0
47 87 1 0 0 0 0
48 88 1 0 0 0 0
48 89 1 0 0 0 0
48 90 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (1R,15S,17R,18R,19S,20S)-17-(4-ethoxycarbonyloxy-3,5-dimethoxybenzoyl)oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
4.2 InChI
InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23+,25-,28-,29+,32+/m1/s1
4.3 InChIKey
ZCDNRPPFBQDQHR-SSYATKPKSA-N
4.4 Canonical SMILES
CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)OC2CC3CN4CCC5=C(C4CC3C(C2OC)C(=O)OC)NC6=C5C=CC(=C6)OC)OC
4.5 Isomeric SMILES
CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)O[C@@H]2C[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC)NC6=C5C=CC(=C6)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)
