3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 53 0 1 0 0 0 0 0999 V2000
-0.4398 -3.2598 0.3259 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.6980 2.1566 -1.3615 I 0 0 0 0 0 0 0 0 0 0 0 0
3.0758 1.7267 0.5708 I 0 0 0 0 0 0 0 0 0 0 0 0
3.1602 -4.6192 -1.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6869 -1.2634 -0.7925 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6240 -0.4773 -1.6947 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.3275 2.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 -1.5373 2.0467 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7572 -1.4717 -1.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0364 6.2595 0.8264 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8870 3.7357 1.6078 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9891 -1.9460 -0.1287 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4480 -1.1036 0.3080 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3111 2.9580 -0.5345 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1140 -2.7885 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7522 -1.7197 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0382 -0.5640 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2469 -0.3942 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1872 -1.1650 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1444 1.5786 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0810 0.9776 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2039 0.8079 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1502 -1.3728 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5528 -1.0335 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3344 -3.8278 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3660 -1.9391 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7773 -0.6901 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1724 -2.3430 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6535 3.9243 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7357 5.3208 -0.1941 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8017 5.3980 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8721 -3.3062 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6729 -2.5180 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8272 -1.7312 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2030 -0.6764 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5398 -3.3592 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1679 -4.4904 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2082 -1.1897 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2172 -2.5665 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6629 0.2695 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7970 -1.0563 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1497 -2.8291 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4371 -3.0855 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2067 3.3264 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2482 5.5726 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3394 -5.2709 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4865 -0.7373 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2923 0.1780 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5167 -1.7604 3.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7866 5.1398 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8788 6.4189 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 4.7259 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9694 7.1480 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
3 22 1 0 0 0 0
4 25 1 0 0 0 0
4 46 1 0 0 0 0
5 26 1 0 0 0 0
5 47 1 0 0 0 0
6 27 1 0 0 0 0
6 48 1 0 0 0 0
7 28 1 0 0 0 0
7 49 1 0 0 0 0
8 23 2 0 0 0 0
9 24 2 0 0 0 0
10 30 1 0 0 0 0
10 53 1 0 0 0 0
11 29 2 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 24 1 0 0 0 0
13 35 1 0 0 0 0
14 20 1 0 0 0 0
14 29 1 0 0 0 0
14 44 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 32 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
18 24 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 45 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
4.2 InChl
InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1
4.3 InChlKey
XQZXYNRDCRIARQ-LURJTMIESA-N
4.4 Canonical SMILES
CC(C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O
4.5 lsomeric SMILES
C[C@@H](C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O
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
