3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
1.4396 -1.9611 1.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8829 -2.8454 0.5891 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8231 -2.1029 -0.1107 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1945 -1.0806 -1.1239 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7163 3.0947 0.7906 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.5612 0.1616 0.5545 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8799 2.4176 -0.5139 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4644 1.0415 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3883 0.8987 1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8221 0.0434 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3908 2.2381 -1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0998 2.3510 1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2623 1.0523 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2091 -1.1880 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6301 0.6542 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7082 -1.0067 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2675 4.4782 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3724 -1.5993 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5303 0.9572 -1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1486 -0.7096 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9694 -1.0831 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3779 -0.1061 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 -3.8085 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7171 -1.8972 0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5868 3.0242 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3121 0.3684 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 0.9170 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9942 3.1526 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0750 2.0898 -2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0333 2.8334 2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1602 2.3664 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7681 -1.8591 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2260 1.3163 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 5.0355 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7731 4.5591 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3519 4.9873 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8645 1.7205 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3575 -0.1600 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2000 -1.4992 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7359 -3.5582 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8720 -4.7728 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3363 -3.9186 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3935 -1.0630 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3126 -2.8049 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1639 -1.7063 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 39 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 20 2 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 15 2 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 19 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 20 1 0 0 0 0
15 33 1 0 0 0 0
16 21 2 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
19 37 1 0 0 0 0
21 22 1 0 0 0 0
22 38 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,9S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one
4.2 InChI
InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m0/s1
4.3 InChIKey
GVTRUVGBZQJVTF-ORAYPTAESA-N
4.4 Canonical SMILES
CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC
4.5 Isomeric SMILES
CN1CC[C@@]23C=C(C(=O)C=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)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)
