3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 0 0 0 0 0 0999 V2000
1.0074 2.9995 -1.0510 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1689 4.9434 -1.5165 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8197 1.9795 3.7260 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5935 -2.7047 -3.7900 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1178 -3.1018 0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0438 2.3147 -1.9898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5854 -4.6313 2.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4363 -4.6258 0.8653 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8715 -1.7639 -1.1951 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8631 1.7614 -2.3078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4914 -2.6407 2.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2997 -2.8688 1.7501 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8511 0.4489 0.1057 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1303 -3.4562 0.1678 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1910 1.7454 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6160 1.9116 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1099 1.8098 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0312 0.5452 -1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1089 3.1362 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2336 1.6613 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7481 -0.7172 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4693 2.0157 2.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1676 0.7160 -2.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0830 3.8409 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2175 1.7186 1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6014 -1.8086 -1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4474 1.0408 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5146 2.0730 3.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0210 -0.3756 -3.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8579 1.9244 2.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7379 -1.6378 -2.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4010 3.5587 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6504 1.5575 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2987 -3.1523 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7588 1.4383 1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2317 2.6915 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1104 2.2948 4.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1713 -0.1731 -4.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8163 -0.8289 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1187 0.6043 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4871 -4.4692 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4554 -3.9072 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5316 -1.9228 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9254 1.5934 -1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5630 -3.8010 1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4102 -3.7379 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5120 1.5277 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6436 -0.8493 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5028 2.1485 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3974 1.6899 -3.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 0.0697 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7646 4.5233 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3102 1.4397 1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9382 2.5125 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7607 -3.1261 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3827 -3.9571 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4185 0.7699 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2537 2.9835 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5520 3.2190 4.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4164 1.4492 5.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9762 2.3916 4.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9993 -0.7744 -5.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2456 -0.4363 -5.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3912 0.8720 -5.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7591 -1.0238 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 -0.8789 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9229 0.9320 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4428 -0.3248 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1853 -4.9302 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0420 -5.2697 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8619 -3.2970 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4388 -4.9523 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4327 2.1249 4.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.4461 -4.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9348 -3.7993 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8951 2.9676 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2533 -4.1841 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0590 -4.4899 1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 24 1 0 0 0 0
2 24 2 0 0 0 0
3 30 1 0 0 0 0
3 73 1 0 0 0 0
4 31 1 0 0 0 0
4 74 1 0 0 0 0
5 43 1 0 0 0 0
5 75 1 0 0 0 0
6 44 1 0 0 0 0
6 76 1 0 0 0 0
7 45 1 0 0 0 0
7 77 1 0 0 0 0
8 46 1 0 0 0 0
8 78 1 0 0 0 0
9 43 2 0 0 0 0
10 44 2 0 0 0 0
11 45 2 0 0 0 0
12 46 2 0 0 0 0
13 33 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 34 1 0 0 0 0
14 41 1 0 0 0 0
14 42 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 27 2 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
19 32 2 0 0 0 0
20 25 1 0 0 0 0
20 47 1 0 0 0 0
21 26 1 0 0 0 0
21 48 1 0 0 0 0
22 28 2 0 0 0 0
22 49 1 0 0 0 0
23 29 2 0 0 0 0
23 50 1 0 0 0 0
25 30 2 0 0 0 0
25 33 1 0 0 0 0
26 31 2 0 0 0 0
26 34 1 0 0 0 0
27 35 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 37 1 0 0 0 0
29 31 1 0 0 0 0
29 38 1 0 0 0 0
32 36 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
34 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 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
39 43 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
40 44 1 0 0 0 0
40 67 1 0 0 0 0
40 68 1 0 0 0 0
41 45 1 0 0 0 0
41 69 1 0 0 0 0
41 70 1 0 0 0 0
42 46 1 0 0 0 0
42 71 1 0 0 0 0
42 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
4.2 InChl
InChI=1S/C32H32N2O12/c1-17-7-21(9-19(29(17)43)11-33(13-25(35)36)14-26(37)38)32(24-6-4-3-5-23(24)31(45)46-32)22-8-18(2)30(44)20(10-22)12-34(15-27(39)40)16-28(41)42/h3-10,43-44H,11-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
4.3 InChlKey
IYZPEGVSBUNMBE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C(=C4)C)O)CN(CC(=O)O)CC(=O)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
