3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 90 0 1 0 0 0 0 0999 V2000
-0.2263 -2.2605 -0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7962 -0.4331 0.6058 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1537 -1.1794 -2.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6080 -0.4267 -0.6881 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0071 1.6993 -0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4947 -4.4635 0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1237 -3.5855 2.1923 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7233 0.6417 -0.6573 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3894 -3.2165 -2.9844 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6229 -0.1038 1.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6492 2.8246 -0.9480 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1773 0.9800 1.8274 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7061 1.9070 1.7860 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 1.4453 -3.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1472 0.5191 2.7237 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8441 0.3091 -2.3510 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2543 -1.0504 1.7805 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0808 3.8920 1.0327 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6994 4.3014 -0.3743 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1746 -2.0755 -0.0925 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3995 -0.7281 0.6081 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8777 -0.7584 2.0594 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7738 -3.2296 0.7266 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2671 -3.2677 2.1735 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4930 -1.9182 2.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5529 -2.3686 -1.6629 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4925 -1.0337 -1.9693 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0655 -2.4796 -1.8107 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3244 -0.4360 -2.7472 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1718 0.2885 -0.5669 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6155 -0.0767 -0.9557 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6415 0.5896 -0.0202 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9505 -0.4730 -0.2061 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3373 2.0723 0.2221 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9425 -0.5772 1.3294 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8602 2.2762 0.5875 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5810 0.7670 1.9884 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3427 1.9457 1.3719 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0744 1.0443 -2.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2681 1.9048 -0.1609 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4897 3.7516 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1292 2.9824 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7014 -2.0879 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8407 0.0609 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2101 -0.8963 2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8653 -3.1163 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7790 -4.0659 2.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5705 -1.7563 2.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0419 -1.9397 3.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0355 -3.2298 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4132 -0.9036 -2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5330 -2.9724 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4500 -0.6293 -3.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 -0.0044 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7290 -1.1660 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6492 0.4681 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4374 -1.3746 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9588 2.4601 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1912 -1.3225 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6555 1.7889 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 0.5119 3.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6880 1.2732 2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7722 0.7085 3.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9140 2.8866 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8272 1.2506 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9449 1.6390 -2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2283 2.0459 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8945 -5.1738 0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4070 -3.6082 3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0542 -4.1210 -2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6525 4.2650 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1030 4.2450 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2054 -0.2023 -2.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7854 0.0365 -2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0471 2.9094 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1898 2.8348 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4382 -1.9753 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2481 -1.1600 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2965 0.3033 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5928 2.6898 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9521 1.8097 2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7188 1.9479 2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1806 2.3932 -3.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8569 4.8790 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8928 3.4458 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2404 5.0136 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7262 4.4521 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 26 1 0 0 0 0
2 21 1 0 0 0 0
2 30 1 0 0 0 0
3 26 1 0 0 0 0
3 29 1 0 0 0 0
4 27 1 0 0 0 0
4 33 1 0 0 0 0
5 30 1 0 0 0 0
5 36 1 0 0 0 0
6 23 1 0 0 0 0
6 68 1 0 0 0 0
7 24 1 0 0 0 0
7 69 1 0 0 0 0
8 33 1 0 0 0 0
8 40 1 0 0 0 0
9 28 1 0 0 0 0
9 70 1 0 0 0 0
10 32 1 0 0 0 0
10 79 1 0 0 0 0
11 34 1 0 0 0 0
11 80 1 0 0 0 0
12 37 1 0 0 0 0
12 81 1 0 0 0 0
13 38 1 0 0 0 0
13 82 1 0 0 0 0
14 39 1 0 0 0 0
14 83 1 0 0 0 0
15 22 1 0 0 0 0
15 61 1 0 0 0 0
15 62 1 0 0 0 0
16 31 1 0 0 0 0
16 73 1 0 0 0 0
16 74 1 0 0 0 0
17 35 1 0 0 0 0
17 77 1 0 0 0 0
17 78 1 0 0 0 0
18 41 1 0 0 0 0
18 84 1 0 0 0 0
18 85 1 0 0 0 0
19 42 1 0 0 0 0
19 86 1 0 0 0 0
19 87 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
22 25 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 25 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 39 1 0 0 0 0
29 53 1 0 0 0 0
30 31 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 56 1 0 0 0 0
33 35 1 0 0 0 0
33 57 1 0 0 0 0
34 36 1 0 0 0 0
34 58 1 0 0 0 0
35 37 1 0 0 0 0
35 59 1 0 0 0 0
36 41 1 0 0 0 0
36 60 1 0 0 0 0
37 38 1 0 0 0 0
37 63 1 0 0 0 0
38 40 1 0 0 0 0
38 64 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
40 42 1 0 0 0 0
40 67 1 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
42 75 1 0 0 0 0
42 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-5-amino-6-[(1R,2R,3R,4R,6R)-6-amino-2-[(2S,3R,4R,5R)-4-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxycyclohexyl]oxy-2-(aminomethyl)oxane-3,4-diol
4.2 InChl
InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-5(26)1-6(30)12(31)20(18)42-23-17(36)19(9(4-29)39-23)41-22-11(28)16(35)14(33)8(3-25)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6-,7-,8+,9-,10+,11-,12-,13+,14-,15+,16-,17-,18-,19+,20-,21-,22+,23+/m1/s1
4.3 InChlKey
HNBFTXDNUFWYJV-MJVPWUAXSA-N
4.4 Canonical SMILES
C1[C@H]([C@H]([C@@H]([C@@H]([C@@H]1O)O)O[C@H]2[C@@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)CN)O)O)N)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)CN)O)O)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
