3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
2.0542 0.5637 -1.4913 S 0 0 0 0 0 0 0 0 0 0 0 0
6.4155 0.3910 0.5167 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4319 -3.5585 0.5662 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0385 -0.6201 -1.7335 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4530 -3.9928 -0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1039 -2.5278 1.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7100 -1.4233 1.7555 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9452 1.1412 -0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5284 1.2338 -0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5843 5.9124 -0.3439 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5334 -1.9396 -0.7478 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3166 -0.9096 -0.2081 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 0.3728 0.3222 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7032 -0.5998 0.8341 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4916 -0.9634 0.4615 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9729 1.0989 1.2998 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9354 0.0100 -0.5751 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2551 1.0058 0.9207 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2259 0.3386 -0.2265 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7630 -1.2034 -1.7334 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5085 -1.7921 -1.0514 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5113 -2.6645 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8695 -1.7825 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5347 -0.7217 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8452 0.4261 -1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5357 -0.3956 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0282 -0.5194 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1690 0.5281 0.3985 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5488 -2.7805 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7461 1.9650 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2877 -0.6151 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4758 -1.5191 1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6551 -2.0656 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0029 2.6067 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0990 2.6499 1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4168 0.2975 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9266 0.2308 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1767 0.4896 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9270 -1.1829 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6126 3.9332 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7088 3.9765 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9656 4.6181 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3402 -1.7862 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6227 1.7740 2.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9222 -1.5638 -2.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1057 -2.4030 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0226 -0.6424 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0027 0.3124 -2.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2801 1.3853 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3949 0.0205 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5475 -1.4842 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8584 0.1915 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1152 0.9722 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8534 -2.3465 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8130 -0.9532 2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3302 -2.6108 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2317 -2.7447 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8946 -4.6913 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5094 2.0934 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8916 2.1634 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4346 -0.2191 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2355 -1.8196 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 4.4220 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2047 4.5047 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4249 -1.9271 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8648 -2.7604 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0532 -1.1390 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1194 1.0617 3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5297 2.1455 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9648 2.6124 2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8402 6.1955 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 27 1 0 0 0 0
2 38 1 0 0 0 0
3 22 2 0 0 0 0
4 26 2 0 0 0 0
5 29 1 0 0 0 0
5 58 1 0 0 0 0
6 29 2 0 0 0 0
7 31 2 0 0 0 0
8 36 2 0 0 0 0
9 37 2 0 0 0 0
10 42 1 0 0 0 0
10 71 1 0 0 0 0
11 20 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 21 1 0 0 0 0
12 26 1 0 0 0 0
12 47 1 0 0 0 0
13 28 1 0 0 0 0
13 31 1 0 0 0 0
13 53 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 36 1 0 0 0 0
15 33 1 0 0 0 0
15 37 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 38 2 0 0 0 0
18 19 2 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
23 24 2 0 0 0 0
23 29 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
30 34 2 0 0 0 0
30 35 1 0 0 0 0
32 33 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
34 40 1 0 0 0 0
34 59 1 0 0 0 0
35 41 2 0 0 0 0
35 60 1 0 0 0 0
36 37 1 0 0 0 0
39 43 1 0 0 0 0
39 61 1 0 0 0 0
39 62 1 0 0 0 0
40 42 2 0 0 0 0
40 63 1 0 0 0 0
41 42 1 0 0 0 0
41 64 1 0 0 0 0
43 65 1 0 0 0 0
43 66 1 0 0 0 0
43 67 1 0 0 0 0
44 68 1 0 0 0 0
44 69 1 0 0 0 0
44 70 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChI
InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1
4.3 InChIKey
GCFBRXLSHGKWDP-XCGNWRKASA-N
4.4 Canonical SMILES
CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O
4.5 Isomeric SMILES
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)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)
