3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 89 0 1 0 0 0 0 0999 V2000
1.6202 1.2360 -1.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4788 0.0280 0.8789 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5918 0.2935 0.9111 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3422 0.3992 0.4705 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6572 4.0824 -0.9929 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5089 -1.6277 -0.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4248 -0.6987 0.4663 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3386 0.9789 -2.0258 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4153 2.7316 -0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4074 -5.1317 -1.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9301 0.7065 1.0749 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7130 -2.1391 2.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 -2.2312 -3.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1625 1.1190 0.7093 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5238 4.6387 1.0736 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0953 -2.3816 2.3125 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4022 2.1708 1.2081 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6169 -2.3961 -0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5358 1.9712 -0.1859 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8013 1.1274 0.0227 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9384 1.9278 0.6778 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8403 3.2875 -0.9067 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9481 4.1046 -0.2258 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2087 3.2461 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3949 1.0064 -0.3239 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3968 -0.5086 -0.0854 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5707 0.1734 -1.1555 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3115 -0.8326 0.9345 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6848 -1.2179 0.2181 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1002 -2.2799 1.2477 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6101 0.2891 -0.1713 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3098 1.6585 -0.1649 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2881 -3.6279 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6873 1.5100 -0.8326 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0889 -3.9902 -0.3337 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7164 -2.8183 -1.2501 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5119 0.3580 -0.2441 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7973 -1.0556 2.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6653 -0.9250 -0.2197 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3636 -2.0862 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4318 -3.0964 -2.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0858 2.1994 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1268 0.7843 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6695 2.1434 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1347 3.0663 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1860 4.9686 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6101 3.0279 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9874 3.8180 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0580 1.9778 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8908 -1.4230 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0287 -0.5599 -1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2434 -1.7159 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5133 -1.1333 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0420 -1.9779 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4723 -0.0125 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9995 0.2753 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9001 1.6344 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7062 2.3838 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7082 5.2360 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2596 5.2302 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1918 -3.5879 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4765 -4.4293 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5216 1.2874 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2345 -4.2442 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 4.8960 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5227 -2.6338 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4227 0.2210 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2834 -0.1632 2.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0461 -1.2942 3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4288 -1.2246 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 1.4572 -2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0034 -1.4810 2.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4115 -3.0452 3.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7114 -2.9675 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5501 -1.8546 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5422 -2.9268 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4091 -4.1210 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8347 3.0935 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4650 2.2923 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8502 3.4224 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6396 -5.8527 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4180 1.5455 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0019 -2.2632 3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0438 -3.2108 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4345 -2.6560 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5569 -2.4212 -3.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
2 29 1 0 0 0 0
3 25 1 0 0 0 0
3 28 1 0 0 0 0
4 26 1 0 0 0 0
4 31 1 0 0 0 0
5 22 1 0 0 0 0
5 65 1 0 0 0 0
6 29 1 0 0 0 0
6 36 1 0 0 0 0
7 31 1 0 0 0 0
7 39 1 0 0 0 0
8 27 1 0 0 0 0
8 71 1 0 0 0 0
9 34 1 0 0 0 0
9 80 1 0 0 0 0
10 35 1 0 0 0 0
10 81 1 0 0 0 0
11 37 1 0 0 0 0
11 82 1 0 0 0 0
12 38 1 0 0 0 0
12 83 1 0 0 0 0
13 41 1 0 0 0 0
13 86 1 0 0 0 0
14 21 1 0 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
15 23 1 0 0 0 0
15 59 1 0 0 0 0
15 60 1 0 0 0 0
16 30 1 0 0 0 0
16 72 1 0 0 0 0
16 73 1 0 0 0 0
17 32 1 0 0 0 0
17 78 1 0 0 0 0
17 79 1 0 0 0 0
18 40 1 0 0 0 0
18 84 1 0 0 0 0
18 85 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 38 1 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 33 1 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
31 55 1 0 0 0 0
32 34 1 0 0 0 0
32 58 1 0 0 0 0
33 35 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 37 1 0 0 0 0
34 63 1 0 0 0 0
35 36 1 0 0 0 0
35 64 1 0 0 0 0
36 41 1 0 0 0 0
36 66 1 0 0 0 0
37 39 1 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
39 40 1 0 0 0 0
39 70 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6R)-5-amino-2-(aminomethyl)-6-[(2S,3S,4R,5S)-5-[(1R,2R,3S,5S,6S)-3,5-diamino-2-[(2R,3S,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
4.2 InChl
InChI=1S/C23H45N5O13/c24-3-10-15(33)16(34)13(28)22(36-10)40-19-12(5-30)38-23(17(19)35)41-20-14(32)6(25)1-7(26)18(20)39-21-8(27)2-9(31)11(4-29)37-21/h6-23,29-35H,1-5,24-28H2/t6-,7-,8-,9-,10-,11+,12-,13+,14-,15+,16-,17+,18+,19+,20+,21-,22+,23-/m0/s1
4.3 InChlKey
BRSBFYLXCMGALM-GZKCMBNNSA-N
4.4 Canonical SMILES
C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@H]2[C@H](C[C@@H]([C@H](O2)CO)O)N)O[C@H]3[C@@H]([C@@H]([C@@H](O3)CO)O[C@@H]4[C@@H]([C@@H]([C@@H]([C@@H](O4)CN)O)O)N)O)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
