3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
73 74 0 1 0 0 0 0 0999 V2000
1.4931 -0.5672 0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6163 4.2407 0.5105 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7381 1.1563 1.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8152 2.3193 -0.8256 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0770 -1.9178 -1.9232 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1822 -5.0416 2.6438 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6565 -3.0110 3.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7154 2.4972 1.2828 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0185 3.8231 -0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8625 -5.8406 -1.9023 O 0 5 0 0 0 0 0 0 0 0 0 0
1.7989 -5.9186 -2.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8910 1.1095 -0.6330 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4152 2.1722 0.3523 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1449 -1.4957 0.3623 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5039 3.8101 0.8244 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6424 3.7658 -2.4504 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7046 -5.3628 -1.9799 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.6910 2.5395 -0.8263 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9901 3.3311 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0570 2.7488 -1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5079 -0.9815 0.4215 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5565 2.4703 1.1945 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6130 3.0745 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3494 3.5658 -1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4010 0.5357 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9227 1.3202 2.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2534 -1.5909 1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4843 0.0540 1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4272 2.9620 -2.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6755 2.8466 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3783 -3.1057 1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5457 -1.9083 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8412 -2.4148 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8349 -1.7558 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1286 -3.6871 2.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1358 -3.6048 -1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1128 -2.3297 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6709 4.3285 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4112 -4.1576 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3966 -3.5225 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9211 3.5428 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2798 2.6418 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3668 3.3503 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7993 4.3768 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6832 2.7321 -2.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2872 1.7141 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0330 -1.2229 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2905 3.3372 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6699 0.5043 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1432 4.5986 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7093 3.6037 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3898 1.2704 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6713 1.6829 2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0282 1.0472 2.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2543 -1.1440 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7469 -1.3339 2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7733 -0.6340 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3714 0.3042 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 -1.5042 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0745 2.9214 -3.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6545 1.9378 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 -3.3770 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3866 -3.5708 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3154 4.1553 1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3672 3.3225 -3.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9959 3.7873 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3494 -4.0918 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9233 -1.8705 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8131 5.3574 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4984 4.3077 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4047 -3.9219 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6833 -5.4036 3.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5426 2.0014 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 34 1 0 0 0 0
2 23 2 0 0 0 0
3 25 2 0 0 0 0
4 30 2 0 0 0 0
5 32 2 0 0 0 0
6 35 1 0 0 0 0
6 72 1 0 0 0 0
7 35 2 0 0 0 0
8 41 1 0 0 0 0
8 73 1 0 0 0 0
9 41 2 0 0 0 0
10 17 1 0 0 0 0
11 17 2 0 0 0 0
12 18 1 0 0 0 0
12 25 1 0 0 0 0
12 49 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 52 1 0 0 0 0
14 21 1 0 0 0 0
14 32 1 0 0 0 0
14 59 1 0 0 0 0
15 30 1 0 0 0 0
15 38 1 0 0 0 0
15 64 1 0 0 0 0
16 29 1 0 0 0 0
16 65 1 0 0 0 0
16 66 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
21 27 1 0 0 0 0
21 47 1 0 0 0 0
22 26 1 0 0 0 0
22 30 1 0 0 0 0
22 48 1 0 0 0 0
24 29 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 31 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
31 35 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 36 1 0 0 0 0
34 37 1 0 0 0 0
36 39 2 0 0 0 0
36 67 1 0 0 0 0
37 40 2 0 0 0 0
37 68 1 0 0 0 0
38 41 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
39 40 1 0 0 0 0
40 71 1 0 0 0 0
M CHG 2 10 -1 17 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[(5S,8S,11S)-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid
4.2 InChI
InChI=1S/C24H32N6O11/c25-9-2-1-3-15-23(37)29-17(22(36)26-12-20(33)34)8-10-41-18-6-4-13(30(39)40)11-14(18)21(35)27-16(24(38)28-15)5-7-19(31)32/h4,6,11,15-17H,1-3,5,7-10,12,25H2,(H,26,36)(H,27,35)(H,28,38)(H,29,37)(H,31,32)(H,33,34)/t15-,16-,17-/m0/s1
4.3 InChIKey
DVJXNXPFYJIACK-ULQDDVLXSA-N
4.4 Canonical SMILES
C1COC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)NC(C(=O)NC(C(=O)NC1C(=O)NCC(=O)O)CCCCN)CCC(=O)O
4.5 Isomeric SMILES
C1COC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]1C(=O)NCC(=O)O)CCCCN)CCC(=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)
