3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
76 78 0 1 0 0 0 0 0999 V2000
1.8527 2.0856 0.9420 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7811 1.7514 2.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9977 3.2521 1.0825 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8477 -2.4239 -0.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3467 0.0072 1.7587 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0943 1.5516 -1.5699 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1269 -1.3214 0.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0549 2.7992 0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2877 -0.0869 -1.1614 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6722 0.2219 -0.3330 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7786 1.2878 -1.0220 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7010 2.3035 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0414 1.3615 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2295 1.6896 -2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8047 -0.7715 0.0421 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3082 -0.5506 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7937 0.6844 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4132 2.8076 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0628 1.6445 -3.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2522 -2.2386 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 0.8668 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6821 2.8768 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3762 -1.5761 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4687 -0.1753 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9930 -1.3936 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4368 -2.9234 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4745 -2.8879 1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9271 0.0368 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0918 4.3152 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 -4.2574 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8816 -4.2221 1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0846 0.4356 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0663 -4.9068 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7316 -0.9162 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7573 1.1796 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2725 -3.6394 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1880 -0.7973 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0134 1.9297 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 2.2905 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0582 3.3382 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8802 0.8475 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9091 0.8541 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0624 -0.6165 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6528 2.6983 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0143 1.0121 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3069 -0.3710 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6336 3.3199 0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5848 3.3779 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4724 0.7254 -3.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4449 1.7098 -4.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 2.5027 -3.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9646 1.8200 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5230 2.3607 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5039 2.3640 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7666 -2.5138 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2395 -2.4673 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3319 -2.3674 2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 -0.8134 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0614 0.9172 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2934 4.8505 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0010 4.3408 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3058 4.8514 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5497 -0.5864 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9793 -4.7937 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0536 -4.7280 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1787 1.0926 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3810 -5.9462 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2373 -1.4375 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6827 -1.5877 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9778 0.4836 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0805 1.9369 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7949 -3.5072 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6011 -4.0876 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0957 -4.3468 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2907 0.1022 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8993 2.0511 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
4 25 1 0 0 0 0
4 36 1 0 0 0 0
5 37 1 0 0 0 0
5 75 1 0 0 0 0
6 38 1 0 0 0 0
6 76 1 0 0 0 0
7 37 2 0 0 0 0
8 38 2 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 43 1 0 0 0 0
10 28 1 0 0 0 0
10 32 1 0 0 0 0
10 63 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 18 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 19 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 46 1 0 0 0 0
16 17 2 0 0 0 0
16 23 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 24 2 0 0 0 0
21 52 1 0 0 0 0
22 29 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 2 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
26 30 1 0 0 0 0
26 56 1 0 0 0 0
27 31 2 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 33 2 0 0 0 0
30 64 1 0 0 0 0
31 33 1 0 0 0 0
31 65 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
34 37 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 38 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]pentanedioic acid
4.2 InChI
InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1
4.3 InChIKey
CZGVOBIGEBDYTP-VSGBNLITSA-N
4.4 Canonical SMILES
CCCCC1(CS(=O)(=O)C2=C(C=C(C(=C2)CNC(CC(=O)O)CC(=O)O)OC)C(N1)C3=CC=CC=C3)CC
4.5 Isomeric SMILES
CCCC[C@@]1(CS(=O)(=O)C2=C(C=C(C(=C2)CNC(CC(=O)O)CC(=O)O)OC)[C@H](N1)C3=CC=CC=C3)CC
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)
