3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
1.1856 -0.5391 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4555 -2.0804 -1.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3235 0.0691 -0.7569 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5290 -1.8035 -0.5921 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3371 0.5283 -0.3887 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5542 -3.5488 0.1759 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4186 -2.3872 1.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2564 -0.7025 3.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5583 0.3941 1.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9574 -0.7472 1.5713 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8776 1.9360 -2.4025 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3376 -4.0026 -1.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1275 4.5113 -0.8277 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0294 0.9367 2.7114 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9142 3.6812 -1.3272 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4785 2.5552 -1.9959 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 -0.6905 -1.1754 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1342 -2.0209 -1.6392 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5375 -0.9756 -0.1474 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9516 -0.6205 -1.1367 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3116 -3.2399 -1.1942 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2314 -1.4355 1.1447 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1854 -2.9677 -1.3575 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7598 0.6772 -0.3551 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4950 -0.2538 2.0803 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4951 1.2300 0.0665 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2450 0.8606 1.3503 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1989 0.5855 1.1103 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1358 2.0172 -0.9982 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6846 0.9252 1.2876 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6221 2.3446 -0.8019 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0171 2.2892 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2276 2.2718 -0.7711 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0505 -4.1175 -0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4407 3.5785 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4579 0.7415 2.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9413 0.1372 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2075 -2.0286 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3184 -0.4999 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6193 -4.1190 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1753 -1.9438 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4218 -2.7773 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2464 -0.1264 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5428 0.1226 2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 1.6199 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3606 1.7130 2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5730 1.2467 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4967 2.8152 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2637 0.1417 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2325 1.6285 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4934 3.0815 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0895 2.5029 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2006 1.8825 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1617 -4.0953 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6363 -5.0831 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 -2.7976 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3364 -3.1622 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5392 0.1752 3.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4155 0.0670 3.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4872 4.0224 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0596 3.4254 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9132 3.8687 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6883 3.7134 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4894 -0.2375 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4962 -1.3526 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4315 1.2267 -2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0036 3.2075 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3756 1.6997 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8019 -0.2009 2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6774 0.6989 3.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0495 1.5658 2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8695 -4.7459 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2402 5.3247 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 20 1 0 0 0 0
4 23 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 21 1 0 0 0 0
6 56 1 0 0 0 0
7 22 1 0 0 0 0
7 57 1 0 0 0 0
8 25 1 0 0 0 0
8 59 1 0 0 0 0
9 27 1 0 0 0 0
9 64 1 0 0 0 0
10 28 1 0 0 0 0
10 65 1 0 0 0 0
11 29 1 0 0 0 0
11 66 1 0 0 0 0
12 34 1 0 0 0 0
12 72 1 0 0 0 0
13 35 1 0 0 0 0
13 73 1 0 0 0 0
14 30 1 0 0 0 0
14 36 1 0 0 0 0
14 58 1 0 0 0 0
15 31 1 0 0 0 0
15 62 1 0 0 0 0
15 63 1 0 0 0 0
16 33 1 0 0 0 0
16 67 1 0 0 0 0
16 68 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 34 1 0 0 0 0
23 42 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 33 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 30 1 0 0 0 0
28 47 1 0 0 0 0
29 31 1 0 0 0 0
29 48 1 0 0 0 0
30 32 1 0 0 0 0
30 49 1 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
33 35 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol
4.2 InChl
InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1
4.3 InChlKey
GRRNUXAQVGOGFE-HUCHGKBZSA-N
4.4 Canonical SMILES
CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N
4.5 lsomeric SMILES
CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)OC4(O3)[C@@H]([C@H]([C@H]([C@H](O4)[C@H](CO)N)O)O)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
