3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
1.4347 -1.1525 1.9674 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4191 -1.4313 -1.5824 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3738 -0.4510 0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5183 3.7484 0.5515 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0759 0.5124 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1148 -0.5650 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5459 0.3061 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2487 -0.6683 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3299 -1.3605 1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6059 -1.6348 1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 1.7618 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0238 -0.8060 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8852 2.0723 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9334 -1.8018 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 1.0722 -1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5869 -2.3394 1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6339 -0.8286 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7184 -2.5622 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0940 3.4529 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1487 -2.0448 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6353 0.9057 -1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3230 -0.0431 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3480 -1.2198 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7318 5.0771 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4116 -2.5925 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3221 -1.8483 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2216 2.6139 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 -0.2373 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4178 1.3693 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3487 2.0640 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7577 1.8075 -1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4198 -2.9338 2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1871 -1.5842 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4269 -3.3306 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6251 3.4869 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6062 4.2115 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4286 -3.1040 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9303 -1.8167 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1610 1.5119 -2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3897 -0.1833 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9683 3.0550 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3119 5.1640 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8060 5.2761 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2932 5.8503 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1952 -0.8977 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 23 1 0 0 0 0
2 45 1 0 0 0 0
3 23 2 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
4 41 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 12 1 0 0 0 0
7 8 1 0 0 0 0
7 15 2 0 0 0 0
8 10 1 0 0 0 0
8 17 2 0 0 0 0
9 16 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 19 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 22 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[(11Z)-11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
4.2 InChI
InChI=1S/C20H21NO3/c1-21-10-4-7-17-16-6-3-2-5-15(16)13-24-19-9-8-14(11-18(17)19)12-20(22)23/h2-3,5-9,11,21H,4,10,12-13H2,1H3,(H,22,23)/b17-7-
4.3 InChIKey
VQMJUHOJPCPUAM-IDUWFGFVSA-N
4.4 Canonical SMILES
CNCCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O
4.5 Isomeric SMILES
CNCC/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)
