3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 51 0 1 0 0 0 0 0999 V2000
2.6620 0.4712 1.9538 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7982 0.0060 -0.4489 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0674 1.1741 0.0834 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0575 -1.1290 0.1382 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8014 0.8235 1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7953 -0.7068 1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7543 1.2874 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7429 -1.2694 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9388 0.0135 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2126 0.0088 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3948 0.0228 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0543 -1.2964 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1043 1.3171 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5745 -1.7569 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0666 1.5744 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1667 -2.0886 -1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8260 2.3328 -1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4745 -0.9019 1.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2061 -3.0076 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6917 2.8410 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7938 -3.3325 -1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4539 3.5761 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3127 -3.7912 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3864 3.8316 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6318 2.1082 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6129 -2.0721 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6075 1.2014 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8608 1.2421 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8566 -1.1054 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6017 -1.0582 2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2731 2.1658 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0022 1.5007 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9855 -1.5201 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2201 -2.1315 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7056 -0.8820 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7131 0.8746 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3937 0.0344 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7736 -1.7429 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1720 2.1537 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4581 -0.5245 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6988 -1.5039 2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6216 -3.3794 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4381 3.0770 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8795 -3.9425 -2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2289 4.3314 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 -4.7591 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8864 4.7944 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 25 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 2 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 20 2 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,5R)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane
4.2 InChI
InChI=1S/C22H23NS/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22/h2-9,17-18H,10-14H2,1H3/t17-,18+
4.3 InChIKey
JOQKFRLFXDPXHX-HDICACEKSA-N
4.4 Canonical SMILES
CN1C2CCC1CC(=C3C4=CC=CC=C4CSC5=CC=CC=C53)C2
4.5 Isomeric SMILES
CN1[C@@H]2CC[C@H]1CC(=C3C4=CC=CC=C4CSC5=CC=CC=C53)C2
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)
