3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-0.0380 1.4301 -1.3622 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2215 0.9896 2.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0863 -1.2691 1.7712 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0620 -0.9821 -0.6219 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7081 -0.2025 0.7496 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8551 -3.0663 -0.3384 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0468 1.5437 0.1657 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3102 1.0926 1.4369 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5500 -1.3923 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4217 -0.2414 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2976 0.9617 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3945 0.8648 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5882 1.8122 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9954 -1.8993 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 1.2588 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2233 2.9420 -1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5617 1.6243 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4531 -0.5123 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2630 2.3891 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 3.2349 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7954 1.0029 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6868 -1.1338 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3186 -3.5369 -1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1511 -4.1396 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8580 -0.3762 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0539 -2.3949 -0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2458 2.6158 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4097 1.8590 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3949 -1.1817 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9659 -2.1572 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1145 -2.1277 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5535 -1.1214 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2452 0.6494 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6976 3.5992 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5301 2.6993 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5589 -1.1241 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8154 0.2373 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2995 2.6084 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0272 4.1119 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7043 1.5982 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6627 -2.2068 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8726 -2.7472 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4897 -3.8574 -2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0113 -4.3780 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0451 -3.9270 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7338 -5.0683 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1653 -4.3497 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6697 -2.9229 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5189 -2.6692 -1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0946 -2.7087 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 37 1 0 0 0 0
3 10 2 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 16 2 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 25 2 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
4.2 InChI
InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1
4.3 InChIKey
NZHUXMZTSSZXSB-MOPGFXCFSA-N
4.4 Canonical SMILES
CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC
4.5 Isomeric SMILES
CN(C)CCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)OC
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)
