3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
-1.0600 -1.2652 -0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4161 -0.9976 0.7039 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2173 -0.2098 2.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8490 -3.1313 -0.9768 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3918 0.5554 0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6316 3.7711 -0.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2075 1.5440 0.2259 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1964 -3.7823 -0.0667 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4283 -2.8360 -0.9356 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4732 2.8900 1.7544 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1453 3.8858 -2.4651 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5438 0.3057 -0.1202 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1324 -1.4518 0.6657 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5450 -0.1077 0.9811 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8934 -2.5541 0.3285 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5694 -0.7970 -0.4295 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8632 -2.1162 -0.7832 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3406 -0.8705 0.0850 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4128 -1.3742 -0.8914 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7976 -0.8596 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6436 1.0334 0.6789 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7679 0.6512 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0329 1.5036 1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0700 2.7102 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5391 2.5452 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6241 -1.6423 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1821 2.6001 -1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9496 0.4164 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6549 -1.8049 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1882 0.6940 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4748 -2.7920 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1796 -0.4617 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 -1.9976 -1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5379 -1.2990 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1772 -1.0034 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3956 -4.1016 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8774 -4.5217 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1255 -1.3399 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5392 -1.1129 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8266 0.5848 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6031 1.1311 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7362 0.9964 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 -0.4153 2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3516 -2.8975 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1362 0.6007 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0409 1.8202 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6538 2.2868 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3149 3.0081 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4845 2.9603 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5159 -3.1782 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0993 -3.1515 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4119 -1.2456 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5675 -2.7130 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9341 -1.4568 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5814 1.8455 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1637 2.3432 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5832 2.5431 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3834 3.9039 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5530 3.8083 -3.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0775 4.1164 -2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 14 1 0 0 0 0
3 43 1 0 0 0 0
4 17 1 0 0 0 0
4 44 1 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
6 24 2 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 19 1 0 0 0 0
9 50 1 0 0 0 0
9 51 1 0 0 0 0
10 25 1 0 0 0 0
10 57 1 0 0 0 0
10 58 1 0 0 0 0
11 27 1 0 0 0 0
11 59 1 0 0 0 0
11 60 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 27 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-N-[(1R,2S,3S,4S,5S,6R)-4-amino-3-[(2R,3S,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide
4.2 InChl
InChI=1S/C16H33N5O6/c1-21(9(22)6-18)11-13(24)14(10(20)12(23)15(11)25-2)27-16-8(19)4-3-7(5-17)26-16/h7-8,10-16,23-24H,3-6,17-20H2,1-2H3/t7-,8+,10+,11-,12+,13+,14+,15-,16-/m1/s1
4.3 InChlKey
VYLDQCCRMFPJHA-CPLRHSGFSA-N
4.4 Canonical SMILES
CN([C@@H]1[C@@H]([C@H]([C@H]([C@@H]([C@@H]1OC)O)N)O[C@@H]2[C@H](CC[C@@H](O2)CN)N)O)C(=O)CN
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
