3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
74 80 0 1 0 0 0 0 0999 V2000
-0.4147 0.1096 0.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5592 2.5902 -0.7978 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0645 1.3839 2.0620 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1345 1.3626 1.4786 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4092 -1.2354 -2.1559 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5674 -0.1554 -0.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7716 0.9654 -1.0123 N 0 0 2 0 0 0 0 0 0 0 0 0
3.8631 -2.1144 0.2945 N 0 0 2 0 0 0 0 0 0 0 0 0
1.8093 -0.8894 0.0668 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4995 1.5109 -0.1335 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3186 0.9195 -1.3268 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9964 0.4654 0.3837 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4623 2.4167 0.6890 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2357 -0.8468 0.7035 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9538 0.2598 0.6289 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8989 -0.5329 -1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5141 1.5438 1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2963 3.3212 -0.2629 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1869 2.3907 -1.1441 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5313 -2.3470 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7743 -3.0197 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4267 4.2620 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 -3.0355 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1617 -2.5327 0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8092 -4.4045 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5816 5.1592 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3193 0.7254 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3733 -4.4274 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 -5.1058 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7010 0.4935 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9153 -0.2705 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7855 1.0397 1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0841 0.8221 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2138 -0.4882 -1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2981 0.0582 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5551 2.6683 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2468 -1.7571 -2.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2459 -1.3052 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6717 2.1145 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1056 1.4241 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0693 0.3100 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 3.0004 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1344 -0.9181 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0453 0.3309 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 -0.6299 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6095 -1.1402 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3639 2.1567 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1019 1.1105 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9484 3.9509 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1101 2.6730 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0818 4.8937 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7818 3.7219 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6207 -2.5242 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9013 -1.7379 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5292 -3.3984 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1244 -2.7895 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7685 3.5253 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7449 -4.9508 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7899 4.6033 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0925 5.9256 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1903 5.6718 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5539 -4.9943 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6090 -6.1908 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0560 -0.6803 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6325 1.6365 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4037 2.9563 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8750 2.6734 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7476 3.3920 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7102 -2.4621 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6001 -0.9582 -3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5893 -2.3251 -3.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2414 -1.3387 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3567 -1.2444 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7081 -2.2191 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 27 1 0 0 0 0
2 19 1 0 0 0 0
2 57 1 0 0 0 0
3 27 2 0 0 0 0
4 33 1 0 0 0 0
4 36 1 0 0 0 0
5 34 1 0 0 0 0
5 37 1 0 0 0 0
6 35 1 0 0 0 0
6 38 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 39 1 0 0 0 0
11 16 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 25 2 0 0 0 0
22 26 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 28 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 29 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 30 1 0 0 0 0
28 29 2 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 34 1 0 0 0 0
31 64 1 0 0 0 0
32 33 2 0 0 0 0
32 65 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(9R,10S,13S,14R,16S)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate
4.2 InChI
InChI=1S/C30H36N2O6/c1-6-16-17-13-20-26-30(18-9-7-8-10-19(18)31(26)2)14-21(32(20)28(16)33)24(17)27(30)38-29(34)15-11-22(35-3)25(37-5)23(12-15)36-4/h7-12,16-17,20-21,24,26-28,33H,6,13-14H2,1-5H3/t16-,17?,20-,21-,24?,26-,27?,28+,30?/m0/s1
4.3 InChIKey
JCRQPLRRHXVYJF-DBROWAFRSA-N
4.4 Canonical SMILES
CCC1C2CC3C4C5(CC(C2C5OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)N3C1O)C7=CC=CC=C7N4C
4.5 Isomeric SMILES
CC[C@@H]1[C@H](N2[C@H]3CC1C4[C@@H]2CC5([C@H]3N(C6=CC=CC=C65)C)C4OC(=O)C7=CC(=C(C(=C7)OC)OC)OC)O
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)
