3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
-1.4516 0.6370 0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2912 0.3586 0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0987 1.2169 -2.2061 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4204 -0.0409 -0.9083 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6219 0.1946 -0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2976 -1.8811 0.9885 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 -1.9204 1.3066 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6996 -2.6134 -0.3208 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4886 -3.9570 -0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1050 -2.0373 0.9650 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4438 0.6581 -2.9477 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1975 4.2700 0.7713 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6874 2.3029 1.6581 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7156 -2.1430 2.4946 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0993 1.5613 -1.1770 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2176 1.9990 -0.1931 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3294 1.7332 -0.3275 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0366 2.0810 -1.0805 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0827 2.8441 1.0874 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4742 2.6377 0.9091 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2391 2.5422 1.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8431 0.3743 0.3315 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3605 -0.3766 -0.5315 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0190 -0.7161 1.3944 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5111 -1.0484 1.5470 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2861 -1.8488 -0.1195 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1608 -1.3608 0.1863 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4631 -2.6119 -0.7309 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8378 -0.2412 -0.8188 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8013 -1.9308 -0.4257 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7313 -0.4472 -0.8182 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9901 0.3182 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3434 -0.5542 -2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0654 2.3471 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1645 1.9263 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1301 3.1017 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8958 2.5999 1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5749 3.6760 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3515 3.2268 2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1766 1.5335 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3655 1.2767 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2468 -0.3133 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5837 -0.3838 2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0090 -0.1594 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 -2.2900 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2487 -1.4426 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3234 -2.6445 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2893 0.7001 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 4.8163 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1101 4.4568 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 2.9577 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5028 2.4138 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6054 -2.4427 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5835 -0.3826 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9176 1.4640 -2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8823 -0.2818 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9831 0.5607 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3420 -1.0012 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6613 -1.2212 -2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7137 -2.2979 2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3369 -1.8841 3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4602 -2.5689 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3422 -2.8622 1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8826 -3.2852 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2443 -4.3986 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0342 -1.7806 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1543 1.3594 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9709 2.0295 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7709 0.4352 -3.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 55 1 0 0 0 0
4 22 1 0 0 0 0
4 29 1 0 0 0 0
5 23 1 0 0 0 0
5 31 1 0 0 0 0
6 24 1 0 0 0 0
6 62 1 0 0 0 0
7 26 1 0 0 0 0
7 63 1 0 0 0 0
8 27 1 0 0 0 0
8 64 1 0 0 0 0
9 28 1 0 0 0 0
9 65 1 0 0 0 0
10 30 1 0 0 0 0
10 66 1 0 0 0 0
11 33 1 0 0 0 0
11 69 1 0 0 0 0
12 19 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 20 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
14 25 1 0 0 0 0
14 60 1 0 0 0 0
14 61 1 0 0 0 0
15 32 1 0 0 0 0
15 67 1 0 0 0 0
15 68 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 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
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 26 1 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 29 1 0 0 0 0
27 46 1 0 0 0 0
28 30 1 0 0 0 0
28 47 1 0 0 0 0
29 33 1 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R,5R,6R)-2-(aminomethyl)-6-[(1R,2S,3S,4R,6R)-4,6-diamino-3-[(2S,3R,4R,5S,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18-/m1/s1
4.3 InChlKey
SBUJHOSQTJFQJX-FLLCVKLOSA-N
4.4 Canonical SMILES
C1[C@H]([C@@H]([C@@H]([C@@H]([C@@H]1N)O[C@@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)CO)O)N)O)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
