3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 63 0 1 0 0 0 0 0999 V2000
-1.0705 0.1971 -0.9901 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3563 1.5147 -0.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2386 0.3748 -0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5621 0.3698 1.5351 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7862 0.1222 1.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9657 -1.3040 -0.2748 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9017 3.0436 0.3034 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9376 -1.3362 -2.4743 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4485 0.1702 1.6885 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7102 -1.4969 2.2256 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1905 0.8448 -0.0684 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9241 -0.4130 -0.7351 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8991 -0.1434 0.3819 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3594 2.1355 -0.7105 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5273 0.8740 -1.3176 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4248 1.8348 -1.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1187 -0.4868 -0.3083 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5314 -1.7251 -1.1188 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2693 -0.2526 0.6780 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6879 -2.4430 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8174 -1.4768 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3643 0.7779 0.9165 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0439 -2.5908 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8420 -0.9589 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3082 2.3688 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8194 2.0017 1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8831 -2.0025 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7743 1.1608 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3840 -0.9128 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 -1.1030 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4681 2.6567 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1414 0.5898 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9158 1.3741 -2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8420 2.7758 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7632 -0.8374 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6741 -2.4020 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8404 -0.5637 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3105 -2.9035 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0759 -3.2613 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3191 -1.1635 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5517 -2.0198 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1675 3.3008 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 3.9090 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8930 0.4865 2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7649 1.1261 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0864 -3.1066 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2123 -2.3971 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8339 -3.2507 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1553 -2.1701 -3.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1571 -0.8796 -2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 2.7776 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9418 1.8103 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8307 3.2087 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6155 2.7309 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0494 2.5103 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3795 1.7283 2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3886 -2.9227 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5249 -2.1981 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9564 -0.4982 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1294 0.8850 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1348 -1.3615 3.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4041 -2.2005 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 13 1 0 0 0 0
4 44 1 0 0 0 0
5 24 2 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 14 1 0 0 0 0
7 42 1 0 0 0 0
7 43 1 0 0 0 0
8 18 1 0 0 0 0
8 49 1 0 0 0 0
8 50 1 0 0 0 0
9 22 1 0 0 0 0
9 59 1 0 0 0 0
9 60 1 0 0 0 0
10 27 1 0 0 0 0
10 61 1 0 0 0 0
10 62 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 26 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 27 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-N-[(1S,2R,3R,4S,6R)-4-amino-3-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide
4.2 InChl
InChI=1S/C17H35N5O5/c1-8(19)11-5-4-9(20)17(26-11)27-16-10(21)6-12(25-3)14(15(16)24)22(2)13(23)7-18/h8-12,14-17,24H,4-7,18-21H2,1-3H3/t8-,9+,10-,11+,12+,14+,15+,16+,17+/m0/s1
4.3 InChlKey
VMUGJEXITMIYRW-FUDKDNGESA-N
4.4 Canonical SMILES
C[C@@H]([C@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@H]([C@H]2O)N(C)C(=O)CN)OC)N)N)N
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
