3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 70 0 1 0 0 0 0 0999 V2000
-2.3837 -0.9692 -0.8440 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0732 0.2737 -0.7978 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7007 0.0850 0.7610 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 -0.1279 0.6217 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5975 -1.3007 1.9036 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1601 -0.8170 -1.2704 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1935 1.2238 0.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 0.9442 -3.3870 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5487 1.7769 2.9145 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5269 0.7308 1.1536 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0788 -1.7544 1.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7751 -3.7762 -0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7028 4.0622 -0.1989 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2494 -1.9204 2.1881 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6010 -0.9495 -2.6856 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6242 2.6421 0.5417 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2017 -0.3953 -0.2921 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6860 -1.3327 0.8039 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6987 -0.8965 1.2952 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1415 -0.2029 -1.3809 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6507 -0.6590 0.1168 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5162 -0.1258 -0.6394 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7509 -0.8139 -1.2338 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0255 -0.0229 -0.9194 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1060 0.3216 0.5707 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7966 0.9558 1.0498 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5701 0.8193 -2.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9796 -0.4932 -0.2170 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7921 1.2024 2.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9887 0.6731 -0.1763 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5222 -1.8586 0.2374 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4095 2.0518 -0.5373 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6249 -2.3738 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5269 3.0272 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4004 0.5863 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6684 -2.3650 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6044 0.0299 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0648 -1.1506 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8214 -1.6083 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3361 0.8399 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8370 -1.8262 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0788 0.8938 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3280 -0.5844 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6190 1.9171 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 1.8033 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4846 0.5074 -2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6333 -0.5715 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6388 -2.0321 2.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1518 -1.6106 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8957 0.2608 3.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5949 1.8846 2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6449 -0.3860 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3992 -1.4572 -3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7754 -1.5103 -2.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8254 0.4378 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7118 -2.5920 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1313 -1.6340 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9856 2.0472 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8017 1.9780 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1732 1.6016 -4.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5878 -1.8981 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3611 -2.2201 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5657 1.9199 3.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2192 1.4133 1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4066 -2.6355 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8553 2.0195 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1944 3.5089 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1825 2.7637 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4778 -4.0755 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 28 1 0 0 0 0
5 18 1 0 0 0 0
5 52 1 0 0 0 0
6 24 1 0 0 0 0
6 57 1 0 0 0 0
7 25 1 0 0 0 0
7 58 1 0 0 0 0
8 27 1 0 0 0 0
8 60 1 0 0 0 0
9 29 1 0 0 0 0
9 63 1 0 0 0 0
10 30 1 0 0 0 0
10 64 1 0 0 0 0
11 31 1 0 0 0 0
11 65 1 0 0 0 0
12 33 1 0 0 0 0
12 69 1 0 0 0 0
13 34 2 0 0 0 0
14 19 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 23 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 32 1 0 0 0 0
16 66 1 0 0 0 0
16 67 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 19 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 27 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
26 29 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 47 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 32 1 0 0 0 0
30 55 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 34 1 0 0 0 0
32 59 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanal
4.2 InChl
InChI=1S/C18H35N3O13/c19-5(1-22)11(27)15(6(26)2-23)33-18-10(21)14(30)16(8(4-25)32-18)34-17-9(20)13(29)12(28)7(3-24)31-17/h1,5-18,23-30H,2-4,19-21H2/t5-,6+,7+,8+,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-/m0/s1
4.3 InChlKey
HBAVVSYNWHLVDB-UDAFUQIYSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)N)OC(C(CO)O)C(C(C=O)N)O)CO)N)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)N)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)N)O)CO)N)O)O)O
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
