3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-0.9095 0.7500 -0.8103 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2289 0.9757 1.2556 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0680 -2.0803 -0.4677 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1301 2.1724 0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3311 -2.1542 1.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6515 1.1086 -0.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8332 -1.7647 -0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6967 -1.3715 -1.7186 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9853 -2.1193 0.4365 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4389 3.4399 0.0902 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3784 -0.5289 -0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2594 0.9702 0.2528 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0170 0.1231 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1964 -1.2642 -0.7804 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2633 0.9968 -0.3425 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4571 -1.9571 -0.2667 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5605 0.2951 0.0751 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6872 -1.0959 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2245 1.6379 0.0726 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9359 2.3012 -0.6820 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0634 1.2951 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4501 0.5487 0.3459 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2073 -0.0433 1.0194 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5385 -0.6610 2.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6240 -0.2137 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5227 -1.3606 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8130 -0.0039 0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2423 -1.1844 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3280 1.3427 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5565 -2.9544 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6405 0.2430 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8419 -0.9980 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9010 2.4341 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5807 2.6751 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9369 1.7958 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7294 0.5719 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 1.2540 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7824 -0.8260 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3470 -1.8052 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9253 2.7139 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1584 -2.5607 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4728 0.6492 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8942 -2.6304 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9511 0.0899 3.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6283 -1.0473 2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2541 -1.4833 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2790 3.8129 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7122 3.1409 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2703 1.0473 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7582 1.8207 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2792 -2.1046 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 14 1 0 0 0 0
3 39 1 0 0 0 0
4 15 1 0 0 0 0
4 40 1 0 0 0 0
5 16 1 0 0 0 0
5 41 1 0 0 0 0
6 17 1 0 0 0 0
6 42 1 0 0 0 0
7 18 1 0 0 0 0
7 43 1 0 0 0 0
8 26 1 0 0 0 0
8 51 1 0 0 0 0
9 26 2 0 0 0 0
10 20 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
11 22 1 0 0 0 0
11 25 2 0 0 0 0
12 25 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-2-[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]iminoacetic acid
4.2 InChl
InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6?,7+,8+,9-,10+,11?,14-/m1/s1
4.3 InChlKey
PVTHJAPFENJVNC-UQTMRZPGSA-N
4.4 Canonical SMILES
CC1C(CC(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)N=C(C(=O)O)N
4.5 lsomeric SMILES
C[C@@H]1[C@H](C[C@@H]([C@H](O1)OC2[C@@H]([C@H](C([C@@H]([C@@H]2O)O)O)O)O)N)N=C(C(=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
