3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-0.4985 -2.2254 -1.7229 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.9076 1.7370 -2.5627 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7570 -2.2923 2.7529 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6406 -1.7027 2.7936 O 0 5 0 0 0 0 0 0 0 0 0 0
1.6088 -3.9842 2.9577 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4087 -0.8439 1.6607 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4862 1.5455 1.2176 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4505 2.1146 0.6961 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7376 2.8843 1.9968 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4524 1.1469 2.8239 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5168 -2.8938 0.8437 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9420 -1.2837 -0.1184 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8714 -2.0666 -0.6187 N 0 3 0 0 0 0 0 0 0 0 0 0
4.8153 -2.1003 -1.7205 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8471 1.4101 -1.0662 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1710 -0.6232 -3.0048 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4927 1.8361 0.2861 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0403 -0.2765 -1.2921 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6080 2.0322 -1.5505 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7149 3.6597 -0.4693 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8877 -0.7541 -2.7170 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6276 6.6235 0.3831 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2243 -3.1990 -0.3846 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4738 -2.6034 0.3030 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5951 -2.5707 1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8305 -2.9679 0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6463 -3.0564 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1516 -2.9831 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1443 -3.2234 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4211 -2.8754 2.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8610 -0.5485 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7932 -0.7361 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2807 -0.8315 -2.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6577 0.0480 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1853 0.7805 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 -3.3249 -2.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3123 0.8610 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2590 2.3664 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4060 2.4380 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9642 0.0693 -2.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 2.2084 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9173 3.8605 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2780 4.8231 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3512 2.0740 2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0451 5.4474 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -4.2756 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3047 -3.3154 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1316 -3.9920 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8258 -2.3794 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5860 -0.8755 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5189 -3.3046 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4392 -4.1434 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1558 -0.4061 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7849 -3.9181 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2686 -3.8549 -2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7494 -3.1334 -3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5011 1.7750 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5085 0.3101 -3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5690 -1.3580 -3.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3751 3.7914 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0238 2.7824 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6555 1.1498 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6171 2.4958 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1005 4.5889 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3920 3.9630 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6622 4.1566 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0747 4.5311 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1136 5.5317 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2602 5.7367 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2230 4.7231 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5733 -0.4163 -3.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9306 -1.7416 -2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4039 2.6297 2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 7.0003 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3929 6.3553 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 28 1 0 0 0 0
2 19 1 0 0 0 0
2 40 1 0 0 0 0
3 25 2 0 0 0 0
4 30 1 0 0 0 0
5 30 2 0 0 0 0
6 31 2 0 0 0 0
7 17 1 0 0 0 0
7 39 1 0 0 0 0
8 38 2 0 0 0 0
9 44 1 0 0 0 0
9 73 1 0 0 0 0
10 44 2 0 0 0 0
11 23 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 24 1 0 0 0 0
12 31 1 0 0 0 0
12 50 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 32 2 0 0 0 0
14 33 1 0 0 0 0
14 36 1 0 0 0 0
15 34 1 0 0 0 0
15 38 1 0 0 0 0
15 57 1 0 0 0 0
16 33 1 0 0 0 0
16 58 1 0 0 0 0
16 59 1 0 0 0 0
17 35 2 0 0 0 0
18 37 1 0 0 0 0
18 40 2 0 0 0 0
19 37 2 0 0 0 0
20 38 1 0 0 0 0
20 43 1 0 0 0 0
20 60 1 0 0 0 0
21 40 1 0 0 0 0
21 71 1 0 0 0 0
21 72 1 0 0 0 0
22 45 1 0 0 0 0
22 74 1 0 0 0 0
22 75 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
26 27 2 0 0 0 0
26 30 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
31 35 1 0 0 0 0
32 34 1 0 0 0 0
32 53 1 0 0 0 0
33 34 2 0 0 0 0
35 37 1 0 0 0 0
36 54 1 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
39 44 1 0 0 0 0
41 61 1 0 0 0 0
41 62 1 0 0 0 0
41 63 1 0 0 0 0
42 64 1 0 0 0 0
42 65 1 0 0 0 0
42 66 1 0 0 0 0
43 45 1 0 0 0 0
43 67 1 0 0 0 0
43 68 1 0 0 0 0
45 69 1 0 0 0 0
45 70 1 0 0 0 0
M CHG 2 4 -1 13 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6R,7R)-3-[[3-amino-4-(2-aminoethylcarbamoylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
4.2 InChI
InChI=1S/C23H30N12O8S2/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42)/b31-11-/t12-,18-/m1/s1
4.3 InChIKey
JHFNIHVVXRKLEF-DCZLAGFPSA-N
4.4 Canonical SMILES
CC(C)(C(=O)O)ON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC(=C(N4C)N)NC(=O)NCCN)C(=O)[O-]
4.5 Isomeric SMILES
CC(C)(C(=O)O)O/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC(=C(N4C)N)NC(=O)NCCN)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)
