3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
0.5934 -0.4784 1.7576 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5467 -1.8518 -0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9522 1.1525 -2.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6590 -2.9027 -1.2660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7025 -3.2220 0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6076 -1.2324 0.2465 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6262 -0.5270 -0.4467 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0754 1.2146 -0.8570 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0869 0.2748 -0.7246 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7007 0.9181 -0.1491 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2193 0.6732 0.1189 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5694 1.1446 0.8759 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9289 -0.8138 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 -0.1985 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5327 -1.0893 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3033 1.2803 -0.7353 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0464 1.6108 2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6823 0.7284 0.9570 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1078 0.7057 1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5033 2.7571 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8617 0.4533 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9787 1.0406 0.2898 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2422 -2.5070 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9113 -0.0763 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0814 -0.7128 -1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4066 1.6580 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5157 1.5065 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4844 0.7946 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8984 1.9096 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2483 0.7471 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2025 1.8471 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6602 2.5128 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6540 0.8474 2.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2766 1.7365 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3649 -0.2482 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2138 1.4765 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0207 -0.6104 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 0.8093 -1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5888 3.3275 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2890 3.1878 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7763 2.8987 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5176 1.9677 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4856 0.8943 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6748 1.5399 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4791 -3.8537 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7888 -1.7157 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0402 -0.4550 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1751 -0.7004 -2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5370 2.1789 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1984 1.6848 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7567 2.1680 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 13 2 0 0 0 0
3 16 1 0 0 0 0
3 44 1 0 0 0 0
4 23 1 0 0 0 0
4 45 1 0 0 0 0
5 23 2 0 0 0 0
6 24 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 43 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
14 15 2 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
4.2 InChI
InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1
4.3 InChIKey
DMJNNHOOLUXYBV-PQTSNVLCSA-N
4.4 Canonical SMILES
CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O
4.5 Isomeric SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)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)
