3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
1.6949 1.1647 1.9609 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1463 2.1402 -1.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1746 0.9191 0.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6979 -3.3388 0.7063 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1611 -0.4826 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3048 0.6801 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6419 -0.4115 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4384 0.5022 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6038 1.4634 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9319 -1.8576 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -1.6814 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8966 1.5330 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2559 -3.1915 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8168 1.0154 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6289 2.0923 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2755 -1.2479 -1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2170 2.5243 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8300 0.5343 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 2.8407 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8089 2.4556 -1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6555 -1.2081 -1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4346 -0.3186 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0142 -4.5973 1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3709 -3.2779 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0853 1.7477 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3503 -1.8267 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4051 -1.0875 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1128 -2.5909 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6385 1.6900 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7827 2.4987 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8376 -4.0229 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7732 -3.2167 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0508 0.4594 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6993 -1.9403 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0140 3.1103 2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4554 1.2420 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9633 3.6756 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6081 2.2146 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9849 3.5368 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1159 -1.8661 -2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5079 -0.2768 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5346 -4.6358 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6890 -5.4707 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0926 -4.6807 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4279 -3.5521 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9261 -3.9569 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3872 -2.2611 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9719 1.6814 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 25 1 0 0 0 0
2 48 1 0 0 0 0
3 25 2 0 0 0 0
4 13 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 9 2 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 16 2 0 0 0 0
8 12 1 0 0 0 0
8 18 2 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 25 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
4.2 InChI
InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-
4.3 InChIKey
JBIMVDZLSHOPLA-LSCVHKIXSA-N
4.4 Canonical SMILES
CN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O
4.5 Isomeric SMILES
CN(C)CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)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)
