3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
72 78 0 1 0 0 0 0 0999 V2000
8.3919 -0.4212 -0.9253 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.5322 0.5330 -1.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8713 -0.4623 -1.9075 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0928 0.9500 2.4927 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6534 0.1183 0.3501 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8711 -1.2656 -0.5447 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6212 -0.4947 -0.5816 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8826 -1.0741 -1.1200 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2553 1.4833 -1.4004 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3479 2.1803 0.7156 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7809 0.2480 -0.6071 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8526 0.7271 0.8507 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6874 2.6492 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7669 1.6998 -1.1721 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8349 2.1381 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3285 -0.0907 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4407 0.6187 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2281 -0.1006 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8653 -1.5778 0.3261 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3381 -1.8264 0.3955 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6019 -2.4135 1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0255 -3.3294 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2731 -3.8984 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4290 -1.0748 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7716 -4.1421 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5585 -1.0291 -1.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4043 -0.3650 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0622 -1.2811 -1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9034 -0.5938 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9971 -0.2399 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4907 0.9665 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8816 1.0064 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8405 2.0438 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6456 2.0756 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5923 3.1145 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9764 3.1280 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9672 1.4685 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1463 2.8093 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3846 -0.6474 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5113 0.1037 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0480 3.6276 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5946 2.6701 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1446 2.4957 -1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4283 1.4662 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2670 3.1434 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7556 0.5096 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 0.2713 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2089 -1.9195 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4527 0.7363 -1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0062 -1.4807 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3360 -2.0591 2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6876 -2.3020 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0468 -3.5166 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2953 -3.7008 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6651 -4.2907 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7736 -4.4480 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0935 -1.4684 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1975 -0.0051 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4025 -3.8753 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5646 -5.2087 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3856 -0.0017 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1696 -1.7058 -2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9126 -0.5312 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2345 0.6853 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5426 -1.0102 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2500 -2.3481 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0616 -1.6012 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2682 0.0982 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7590 2.0874 0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7262 2.0911 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0883 3.9460 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5462 3.9683 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 32 1 0 0 0 0
2 14 1 0 0 0 0
2 49 1 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 24 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 30 2 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 25 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 28 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 2 0 0 0 0
33 35 1 0 0 0 0
33 69 1 0 0 0 0
34 36 1 0 0 0 0
34 70 1 0 0 0 0
35 36 2 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,2S,6R,7S,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
4.2 InChI
InChI=1S/C28H36N4O3S/c33-22-14-19-13-21(22)25-24(19)27(34)32(28(25)35)16-18-6-2-1-5-17(18)15-30-9-11-31(12-10-30)26-20-7-3-4-8-23(20)36-29-26/h3-4,7-8,17-19,21-22,24-25,33H,1-2,5-6,9-16H2/t17-,18-,19-,21+,22-,24-,25+/m0/s1
4.3 InChIKey
JVTNTCYRWHASTQ-KBICSIMZSA-N
4.4 Canonical SMILES
C1CCC(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CC(C6C5=O)C(C7)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]7C[C@@H]([C@H]6C5=O)[C@H](C7)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)
