3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-2.2963 -0.9545 1.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6366 1.5268 0.2874 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0825 0.4001 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2944 -1.0320 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1487 -1.8564 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4872 0.8786 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9920 -1.2658 1.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9319 1.2875 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4616 0.1983 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3750 0.8972 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0608 -1.5824 -1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1836 -3.2171 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2354 1.9321 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8974 2.0236 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7860 0.6685 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3891 -2.9382 -1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9521 -3.7539 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2126 2.4904 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1582 1.8121 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4636 2.4852 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1206 -1.9967 2.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5147 -0.3937 2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7293 2.3554 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7076 0.8364 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5670 -0.0645 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3858 -0.9766 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1223 2.9124 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 2.0274 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1558 -3.8682 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1998 2.5660 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5397 0.1386 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9787 -3.3598 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2054 -4.8101 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4963 3.3753 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1843 2.1648 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9595 1.4560 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1659 2.5566 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4148 3.4799 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5070 2.1556 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
2 36 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 2 0 0 0 0
4 5 1 0 0 0 0
4 11 2 0 0 0 0
5 7 1 0 0 0 0
5 12 2 0 0 0 0
6 9 1 0 0 0 0
6 14 2 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 15 2 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine
4.2 InChI
InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10+
4.3 InChIKey
HVKCEFHNSNZIHO-MHWRWJLKSA-N
4.4 Canonical SMILES
CNCCC=C1C2=CC=CC=C2COC3=CC=CC=C31
4.5 Isomeric SMILES
CNCC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31
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)
