3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 91 0 1 0 0 0 0 0999 V2000
0.6873 -1.6258 -0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0909 -0.2523 -0.7640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0292 -1.6365 -2.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2602 -0.4652 -1.5445 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1014 -4.4369 0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4890 1.5281 0.7137 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4599 0.6107 0.5379 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3961 -3.0607 -1.3061 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0095 3.5089 -0.9714 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4798 4.2029 -0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3329 -1.3596 1.2973 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 0.2805 -4.4365 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7796 2.2473 1.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2881 -0.7104 1.0774 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2338 -4.9543 2.3523 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1577 1.9688 -2.1306 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6467 1.0334 -1.4125 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5327 4.0299 2.6444 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9271 1.3555 2.7548 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9718 -2.2525 -0.0389 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9937 -1.1711 0.3282 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3782 -1.7641 0.6209 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9186 -3.3850 0.9930 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3128 -3.9582 1.2801 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2970 -2.8585 1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1409 -2.2571 -1.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8846 -0.7087 -1.3418 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5994 -2.0499 -0.6965 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1281 -0.8314 -2.6544 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6899 1.0603 -0.3715 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7984 2.0021 -1.5801 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4208 3.4350 -1.1735 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9780 -0.4126 -0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1240 3.8868 0.1121 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1272 2.8187 1.2200 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4706 -0.1762 -0.6022 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2554 -0.0568 0.7147 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6920 0.5063 -3.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5837 0.8999 1.7109 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0780 0.6107 1.8309 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8228 2.7518 2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3517 1.6462 2.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2340 -2.6464 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6194 -0.6688 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7947 -2.1829 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4364 -3.0302 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6915 -4.4678 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2928 -3.2934 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 -2.4200 2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0745 -3.3183 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4361 0.0965 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7714 -2.0623 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7161 -1.3701 -3.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6400 0.9977 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1273 1.6406 -2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6602 4.1297 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8872 -1.3805 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3758 0.0019 0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2204 -1.0983 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6719 4.8192 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9279 3.0661 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6099 -5.7093 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1503 -5.3760 2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8463 -1.0246 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2833 0.2638 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5517 -4.8120 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0207 1.0220 -2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5561 1.1452 -3.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0403 0.7980 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9325 -0.3813 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1477 -3.9095 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9750 2.4701 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9006 1.9701 2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3865 1.0172 -2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1998 2.5411 -2.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4554 2.6452 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7745 1.6735 3.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1413 0.9307 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6304 1.1424 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5802 3.2730 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8981 4.5680 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8558 -1.2844 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2850 1.1501 -4.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7382 2.4042 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6955 3.9416 3.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2895 4.2801 3.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4726 2.0311 3.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7834 0.4407 3.1805 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 23 1 0 0 0 0
5 66 1 0 0 0 0
6 30 1 0 0 0 0
6 35 1 0 0 0 0
7 33 1 0 0 0 0
7 40 1 0 0 0 0
8 28 1 0 0 0 0
8 71 1 0 0 0 0
9 32 1 0 0 0 0
9 80 1 0 0 0 0
10 34 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 39 1 0 0 0 0
13 84 1 0 0 0 0
14 22 1 0 0 0 0
14 58 1 0 0 0 0
14 59 1 0 0 0 0
15 24 1 0 0 0 0
15 62 1 0 0 0 0
15 63 1 0 0 0 0
16 31 1 0 0 0 0
16 74 1 0 0 0 0
16 75 1 0 0 0 0
17 36 1 0 0 0 0
17 78 1 0 0 0 0
17 79 1 0 0 0 0
18 41 1 0 0 0 0
18 85 1 0 0 0 0
18 86 1 0 0 0 0
19 42 1 0 0 0 0
19 87 1 0 0 0 0
19 88 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 38 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 36 1 0 0 0 0
33 57 1 0 0 0 0
34 35 1 0 0 0 0
34 60 1 0 0 0 0
35 41 1 0 0 0 0
35 61 1 0 0 0 0
36 37 1 0 0 0 0
36 64 1 0 0 0 0
37 39 1 0 0 0 0
37 65 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
39 40 1 0 0 0 0
39 69 1 0 0 0 0
40 42 1 0 0 0 0
40 70 1 0 0 0 0
41 72 1 0 0 0 0
41 73 1 0 0 0 0
42 76 1 0 0 0 0
42 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
4.2 InChl
InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
4.3 InChlKey
PGBHMTALBVVCIT-VCIWKGPPSA-N
4.4 Canonical SMILES
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N
4.5 lsomeric 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)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
4.6 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
