3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
3.0766 4.1431 -0.8183 I 0 0 0 0 0 0 0 0 0 0 0 0
0.7854 -0.7504 2.0210 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.1977 0.1720 -3.3105 I 0 0 0 0 0 0 0 0 0 0 0 0
-3.5482 3.6221 1.5396 I 0 0 0 0 0 0 0 0 0 0 0 0
3.1295 -0.6250 0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0572 -0.8826 1.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 1.4852 1.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0565 -2.6061 -0.8905 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7119 1.7344 1.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2873 -3.3458 -2.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 -3.1282 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0662 2.5616 -1.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1634 -3.5435 -0.6451 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6679 -3.0819 0.9968 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3721 -1.5582 2.3692 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9864 -0.5398 0.3443 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2418 -1.8252 -0.0178 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0619 0.4656 1.0316 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9304 -1.5085 -0.7256 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7566 0.6386 0.2544 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0780 -2.7302 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6675 1.7520 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4954 2.8553 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5883 0.9198 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2401 3.1272 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6670 1.1915 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8410 2.2952 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3066 -0.9322 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1871 -0.0090 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8880 -2.0862 1.1082 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1059 1.7048 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3958 -0.2606 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9307 1.1055 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3481 0.6021 -1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8832 1.9682 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7790 -2.9309 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4476 -0.0865 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0695 -2.4228 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8541 0.1520 2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0785 -1.0774 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9541 1.1073 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6193 -1.5275 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2176 -2.0873 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5508 1.6043 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7371 -4.1521 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0853 3.9835 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4746 0.5139 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1257 -0.3636 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7330 -1.3463 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7446 -2.7367 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6068 -1.1258 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5559 1.2976 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0853 -0.9829 2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1854 -2.3269 3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4460 -4.0962 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
3 34 1 0 0 0 0
4 35 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 16 1 0 0 0 0
6 42 1 0 0 0 0
7 20 1 0 0 0 0
7 22 1 0 0 0 0
8 17 1 0 0 0 0
8 43 1 0 0 0 0
9 18 1 0 0 0 0
9 44 1 0 0 0 0
10 21 1 0 0 0 0
10 45 1 0 0 0 0
11 21 2 0 0 0 0
12 27 1 0 0 0 0
12 31 1 0 0 0 0
13 36 1 0 0 0 0
13 55 1 0 0 0 0
14 36 2 0 0 0 0
15 30 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 36 1 0 0 0 0
30 50 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
32 34 1 0 0 0 0
32 51 1 0 0 0 0
33 35 2 0 0 0 0
33 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R)-6-[4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/t12-,13-,14-,15+,18-,21?/m0/s1
4.3 InChlKey
RGHRJBIKIYUHEV-SGPDEFQSSA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OC3C(C(C(C(O3)C(=O)O)O)O)O)I)I)CC(C(=O)O)N
4.5 lsomeric SMILES
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)I)I)C[C@@H](C(=O)O)N
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
