3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 52 0 0 0 0 0 0 0999 V2000
5.9088 -0.2040 -0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8189 2.3429 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5076 -0.6549 -0.0531 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9170 -0.9848 0.1549 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9923 1.8151 -0.3210 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0246 -2.0103 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4225 -2.1643 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3204 0.4490 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3315 -0.9737 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7768 0.3153 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1463 -2.2264 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8727 -3.1202 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8171 -0.2411 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4967 1.5564 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8327 1.1227 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7225 -1.1366 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6256 1.4241 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5582 -0.0268 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0108 1.2509 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0654 -0.2990 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1042 1.0925 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2625 -0.9838 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3382 1.7346 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4917 -0.3289 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5298 1.0365 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3875 -1.5441 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1737 2.7589 1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2979 -2.2960 -1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9117 -3.0722 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8316 -2.1516 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7986 -1.4801 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5562 -3.2169 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3716 -4.0945 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1161 -2.9203 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 -3.2284 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1638 2.5719 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0900 -2.1535 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2200 2.4303 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2506 -2.0566 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3859 2.8066 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4120 -0.8855 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4804 1.5597 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1169 -2.0006 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0711 -2.1498 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4811 -1.4980 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8243 3.6340 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7178 1.9652 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2804 3.0379 1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 26 1 0 0 0 0
2 19 1 0 0 0 0
2 27 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 13 2 0 0 0 0
4 20 1 0 0 0 0
5 15 2 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 16 2 0 0 0 0
10 17 2 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
24 25 2 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
16,17-dimethoxy-21,21-dimethyl-1,3,10-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,12,14,16,18-nonaene
4.2 InChI
InChI=1S/C22H21N3O2/c1-22(2)12-13-9-19(26-3)20(27-4)10-14(13)18-11-17-21(25(18)22)24-16-8-6-5-7-15(16)23-17/h5-11H,12H2,1-4H3
4.3 InChIKey
HIXSPVQXXDULHS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC2=CC(=C(C=C2C3=CC4=NC5=CC=CC=C5N=C4N31)OC)OC)C
4.5 Isomeric SMILES
-
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)
