3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-3.5686 1.2640 -0.9262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5884 -1.2800 -0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7643 -3.3069 -0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3120 -1.9567 0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1497 0.6092 -0.5034 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2822 2.0826 1.3122 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.4213 -0.4914 0.2237 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2558 0.5191 -0.6187 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9180 1.9448 -0.1128 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7164 -0.2905 1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0783 -0.2120 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8163 -1.9241 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5556 2.2479 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5681 1.1645 2.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 1.0956 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7368 0.1952 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3112 -2.1726 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2326 -1.0329 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0473 -1.2199 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2006 3.4570 1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8891 1.3513 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4066 -0.9505 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8274 0.3334 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7592 1.3856 -2.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1594 -1.1207 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8383 -2.1557 1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6768 0.4637 -1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9314 0.4539 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5254 2.6697 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0547 -0.9224 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7375 -0.6149 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3755 -2.6608 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4573 -2.1448 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9216 3.1187 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 2.5276 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9811 1.2369 3.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4921 1.4321 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7571 -2.2317 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6557 3.5345 2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7630 4.1352 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1710 3.8212 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2233 2.3570 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2326 0.4922 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8156 1.5899 -2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4275 2.2334 -2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2273 -1.3475 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0574 -0.0901 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7149 -1.8137 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5482 -2.9865 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0369 -2.4120 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3658 -1.2603 1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1737 1.1469 -2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5688 -0.5690 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7408 0.7140 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 17 2 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 19 2 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 21 2 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 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
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,9S,10R)-4,5,11,12-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
4.2 InChI
InChI=1S/C21H27NO5/c1-22-7-6-21-11-15(23)19(26-4)20(27-5)18(21)14(22)8-12-9-16(24-2)17(25-3)10-13(12)21/h9-10,14,18H,6-8,11H2,1-5H3/t14-,18+,21-/m0/s1
4.3 InChIKey
YRYHFXJRUQQCBR-HLLQZAQXSA-N
4.4 Canonical SMILES
CN1CCC23CC(=O)C(=C(C2C1CC4=CC(=C(C=C34)OC)OC)OC)OC
4.5 Isomeric SMILES
CN1CC[C@@]23CC(=O)C(=C([C@H]2[C@@H]1CC4=CC(=C(C=C34)OC)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)
