3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-6.5198 3.2282 0.1761 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0390 -0.3195 -1.7792 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8761 0.5552 -2.9275 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0791 -1.3329 -1.7679 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7077 0.9651 -0.8519 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8447 -0.1657 0.9182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1641 0.8356 0.2578 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5273 -1.0782 -1.4690 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.2861 0.2845 1.0317 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6021 0.9734 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3878 -1.2270 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3998 0.7691 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4888 -1.8883 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0929 0.2962 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2622 0.8956 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5998 0.3535 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0576 1.9141 1.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8103 0.9008 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4260 -1.9866 2.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6087 1.4726 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6702 -3.2772 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8262 -1.6333 -2.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1787 0.4097 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2561 2.6103 1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5721 -3.3732 2.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0344 2.3866 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 -4.0170 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3433 0.9386 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6801 0.5097 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 0.5193 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1535 1.8512 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1402 -0.7918 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2259 0.5224 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2560 1.9888 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1559 0.6615 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6012 -0.7411 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7093 0.5991 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4722 2.1158 2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6987 0.6425 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7938 1.9969 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3507 -1.5017 3.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2235 1.3064 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7960 -3.7970 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5936 -0.8242 -3.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4426 -2.3814 -3.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1257 -2.0889 -2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1931 -0.6874 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3122 0.7073 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5652 3.3202 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6004 -3.9485 3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8295 -5.0944 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2621 0.5630 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3195 2.0337 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5786 0.6879 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
5 29 1 0 0 0 0
5 54 1 0 0 0 0
6 29 2 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 31 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 19 2 0 0 0 0
12 20 1 0 0 0 0
13 21 2 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 24 2 0 0 0 0
17 38 1 0 0 0 0
18 23 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 25 1 0 0 0 0
19 41 1 0 0 0 0
20 26 2 0 0 0 0
20 42 1 0 0 0 0
21 27 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 28 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid
4.2 InChI
InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)
4.3 InChIKey
JICJBGPOMZQUBB-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)O
4.5 Isomeric SMILES
-
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)
