3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
72 75 0 0 0 0 0 0 0999 V2000
0.1368 -3.7348 -0.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8270 -5.5500 0.6935 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7046 0.0707 -3.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4684 -1.0229 -1.7291 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8086 1.2662 2.2799 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4664 4.7897 -0.3110 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1262 2.2853 3.5158 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7963 4.9297 -1.2367 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6889 0.4512 2.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0605 2.9078 0.8957 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1009 1.8391 2.5876 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1160 2.7627 -1.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2749 1.7070 -0.2044 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2280 1.8620 0.0808 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0879 -2.2876 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1589 -2.1525 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9372 -1.6495 -1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5382 -1.9413 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5349 -3.3686 1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8987 -0.7729 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9564 -0.6107 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 -4.3759 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0378 -1.0461 1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9077 -1.9448 -2.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4393 -2.9576 -1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8307 -0.1920 -1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2756 -0.2963 -1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -3.5444 2.9616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8534 0.7432 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7060 1.1333 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8011 -0.4875 -3.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1766 -1.3126 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8395 -1.3639 -3.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7585 -2.6433 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3218 -1.1896 3.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7138 -2.4316 3.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3048 2.2257 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6307 2.8006 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0800 1.5823 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1887 3.2983 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5467 1.2161 1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6546 3.4796 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3187 1.9194 2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9398 3.6068 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 -0.5420 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2452 0.1792 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 -0.0743 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1671 -2.6266 -3.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1539 -4.0050 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1123 -4.5091 3.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5903 0.1023 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4124 1.2692 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3006 1.5586 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7950 1.2408 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 -1.6032 -4.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4502 -3.4449 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2401 -0.3304 3.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9295 -2.5255 4.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2371 2.4442 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9881 3.1416 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3652 3.5223 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0369 2.4432 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3310 0.5183 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0166 2.1514 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0700 3.6413 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1126 3.8783 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5294 -0.2495 -4.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9418 -1.8511 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9440 0.6141 3.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8115 5.2115 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6153 2.4841 4.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9667 5.1154 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 22 2 0 0 0 0
3 31 1 0 0 0 0
3 67 1 0 0 0 0
4 32 1 0 0 0 0
4 68 1 0 0 0 0
5 41 1 0 0 0 0
5 69 1 0 0 0 0
6 42 1 0 0 0 0
6 70 1 0 0 0 0
7 43 1 0 0 0 0
7 71 1 0 0 0 0
8 44 1 0 0 0 0
8 72 1 0 0 0 0
9 41 2 0 0 0 0
10 42 2 0 0 0 0
11 43 2 0 0 0 0
12 44 2 0 0 0 0
13 29 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 30 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 23 2 0 0 0 0
17 20 2 0 0 0 0
17 24 1 0 0 0 0
18 21 2 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
19 28 2 0 0 0 0
20 26 1 0 0 0 0
20 45 1 0 0 0 0
21 27 1 0 0 0 0
21 46 1 0 0 0 0
23 35 1 0 0 0 0
23 47 1 0 0 0 0
24 33 2 0 0 0 0
24 48 1 0 0 0 0
25 34 2 0 0 0 0
25 49 1 0 0 0 0
26 29 1 0 0 0 0
26 31 2 0 0 0 0
27 30 1 0 0 0 0
27 32 2 0 0 0 0
28 36 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
35 36 2 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
37 41 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
38 42 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
39 43 1 0 0 0 0
39 63 1 0 0 0 0
39 64 1 0 0 0 0
40 44 1 0 0 0 0
40 65 1 0 0 0 0
40 66 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxyphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid
4.2 InChI
InChI=1S/C30H28N2O12/c33-23-7-5-19(9-17(23)11-31(13-25(35)36)14-26(37)38)30(22-4-2-1-3-21(22)29(43)44-30)20-6-8-24(34)18(10-20)12-32(15-27(39)40)16-28(41)42/h1-10,33-34H,11-16H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
4.3 InChIKey
QHKMTHBQSIKVAC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)OC2(C3=CC(=C(C=C3)O)CN(CC(=O)O)CC(=O)O)C4=CC(=C(C=C4)O)CN(CC(=O)O)CC(=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)
