3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
71 75 0 0 0 0 0 0 0999 V2000
0.4271 0.1908 1.8056 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2219 -2.5976 -1.0958 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8084 2.0606 3.1159 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8987 -2.3698 -0.4693 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3635 -3.7245 -1.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4390 0.5930 3.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9243 2.2303 -2.3319 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9294 -0.9884 2.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6563 1.9438 -2.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7798 -1.2620 1.7939 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0983 -0.0260 -2.5342 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3393 0.5179 2.7601 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1026 2.7001 -1.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8293 0.1262 0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4829 -0.0110 0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2626 -0.1281 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 -0.7254 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 -1.0885 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4074 1.2197 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2719 -1.9041 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0568 -2.2445 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6281 2.1727 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2687 -0.1088 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7132 -0.8374 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6419 1.5253 2.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5350 -0.6554 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7191 -1.7160 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3508 1.5909 -1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5413 -2.4478 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0656 -3.1213 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6713 -1.8241 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3954 -2.8570 -0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8005 3.5139 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7328 0.0306 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1380 -1.4126 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5215 2.9405 -1.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7449 3.8954 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9988 0.7501 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4082 0.8824 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8601 0.2537 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2989 0.3255 -1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4325 -0.0916 1.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5617 0.9561 -2.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9877 -0.0481 1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6635 1.7704 -1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1748 0.8091 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9685 0.0500 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1790 0.8581 -2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6474 -3.3621 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8043 -4.0121 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9729 4.2480 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0155 -0.5541 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4635 1.0322 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2372 -1.6772 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8334 -2.0616 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4816 3.2554 -2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8755 4.9396 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8695 0.8006 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7835 1.7719 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0909 1.8987 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5851 0.4209 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5789 -0.3508 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1561 1.3029 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9239 -0.3028 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2658 0.2272 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5783 -1.9104 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9501 -4.4551 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7404 0.0345 3.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6661 2.2604 -2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0116 -1.1608 3.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8697 2.8921 -2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 25 2 0 0 0 0
4 31 1 0 0 0 0
4 66 1 0 0 0 0
5 32 1 0 0 0 0
5 67 1 0 0 0 0
6 42 1 0 0 0 0
6 68 1 0 0 0 0
7 43 1 0 0 0 0
7 69 1 0 0 0 0
8 44 1 0 0 0 0
8 70 1 0 0 0 0
9 45 1 0 0 0 0
9 71 1 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 45 2 0 0 0 0
14 34 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 35 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 21 2 0 0 0 0
18 24 1 0 0 0 0
19 22 1 0 0 0 0
19 28 2 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
22 25 1 0 0 0 0
22 33 2 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 27 2 0 0 0 0
24 47 1 0 0 0 0
26 31 1 0 0 0 0
26 34 1 0 0 0 0
27 32 1 0 0 0 0
27 35 1 0 0 0 0
28 36 1 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
33 37 1 0 0 0 0
33 51 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
36 37 2 0 0 0 0
36 56 1 0 0 0 0
37 57 1 0 0 0 0
38 42 1 0 0 0 0
38 58 1 0 0 0 0
38 59 1 0 0 0 0
39 43 1 0 0 0 0
39 60 1 0 0 0 0
39 61 1 0 0 0 0
40 44 1 0 0 0 0
40 62 1 0 0 0 0
40 63 1 0 0 0 0
41 45 1 0 0 0 0
41 64 1 0 0 0 0
41 65 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[[7'-[[bis(carboxymethyl)amino]methyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]methyl-(carboxymethyl)amino]acetic acid
4.2 InChI
InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
4.3 InChIKey
DEGAKNSWVGKMLS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C(=C4)CN(CC(=O)O)CC(=O)O)O)OC5=C3C=C(C(=C5)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)
