3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
71 77 0 1 0 0 0 0 0999 V2000
8.0833 0.1222 -0.9898 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0396 1.3063 2.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0869 -0.7080 -1.9288 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7368 0.1678 0.2137 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6822 -1.5476 -0.7495 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4268 -0.7544 -0.6481 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7362 -0.8071 -1.2429 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3506 2.3597 0.4225 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3732 1.3874 -1.5865 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8877 0.9218 0.7268 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9030 0.2525 -0.6562 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7416 2.6317 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8512 2.3150 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8669 1.6437 -1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4544 0.8345 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4776 -0.1747 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3133 -0.0852 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0096 -1.5861 0.3391 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4899 -1.8840 0.3676 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7149 -2.2372 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2331 -3.3979 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4417 -3.7352 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2412 -1.3217 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9474 -4.0269 1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3693 -1.0699 -1.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2242 -0.8780 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8702 -1.3489 -1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7276 -1.1329 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7006 -0.2306 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9581 0.9954 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3082 1.3323 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1143 1.8514 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8469 2.4859 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6408 3.0037 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9896 3.3148 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0929 3.0909 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1363 1.2359 -2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5306 0.4066 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5543 -0.6270 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6477 2.6250 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0946 3.5669 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2664 3.3269 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4367 1.7541 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4605 0.7242 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2901 2.3281 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9129 0.4040 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8637 0.3926 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4169 -2.0466 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1355 -1.4125 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8001 -2.0971 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3842 -1.7586 2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8369 -3.6122 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5703 -3.8912 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9157 -4.1480 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8971 -4.2382 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0556 -0.2485 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1473 -1.8089 -1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7838 -5.1105 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5161 -3.6403 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9749 -1.5844 -2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2023 0.0062 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0339 0.2027 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7925 -1.2587 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0616 -2.4294 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3541 -0.9300 -2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1064 -0.6041 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9050 -2.2005 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0525 1.6511 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8989 2.7332 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9879 3.6630 1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3830 4.2146 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 31 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 23 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 29 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 27 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 33 2 0 0 0 0
32 34 1 0 0 0 0
32 68 1 0 0 0 0
33 35 1 0 0 0 0
33 69 1 0 0 0 0
34 35 2 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,2R,6S,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
4.2 InChI
InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1
4.3 InChIKey
PQXKDMSYBGKCJA-CVTJIBDQSA-N
4.4 Canonical SMILES
C1CCC(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CCC(C7)C6C5=O
4.5 Isomeric SMILES
C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=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)
