3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
1.4465 5.0258 0.2107 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1515 -0.3729 0.4393 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9938 -2.6857 -0.9507 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6953 1.6713 -1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2325 0.9900 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8443 0.2519 -1.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4535 -0.9297 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8770 -1.3318 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4764 1.9457 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3018 -0.6536 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9198 -1.5401 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3692 1.4655 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9362 -1.7951 1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0533 3.2984 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5827 -1.2308 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0051 -2.5669 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0650 3.7216 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7820 2.7998 0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2097 -2.3629 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0337 -2.0810 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0476 -3.6195 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6435 2.3214 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5875 1.9739 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5839 0.2495 -2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9112 -0.1251 -2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4604 -2.3324 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3243 -1.0643 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4086 -1.8558 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4101 -0.5902 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9706 0.8158 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3369 -2.0140 2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6155 4.0294 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2391 -1.0179 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4944 -2.2628 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5297 -3.5394 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6575 3.1056 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5566 -3.0180 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0255 -2.5187 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4048 -1.7719 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7682 -3.7000 -1.3991 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5883 -3.2829 0.3114 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6443 -4.6209 -0.3968 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8292 5.5223 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 43 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
3 39 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 9 2 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 18 2 0 0 0 0
12 30 1 0 0 0 0
13 19 1 0 0 0 0
13 31 1 0 0 0 0
14 17 2 0 0 0 0
14 32 1 0 0 0 0
15 20 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
M ISO 3 40 2 41 2 42 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
11-[3-(trideuteriomethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol
4.2 InChI
InChI=1S/C18H22N2O/c1-19-11-4-12-20-17-6-3-2-5-14(17)7-8-15-13-16(21)9-10-18(15)20/h2-3,5-6,9-10,13,19,21H,4,7-8,11-12H2,1H3/i1D3
4.3 InChIKey
NVJBOLMRGMDGLD-FIBGUPNXSA-N
4.4 Canonical SMILES
CNCCCN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O
4.5 Isomeric SMILES
[2H]C([2H])([2H])NCCCN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)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)
