3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 88 0 1 0 0 0 0 0999 V2000
2.6126 -1.3165 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8129 1.7887 0.1923 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9626 -0.6856 -2.7045 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 0.2891 -0.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4573 0.7462 0.6841 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8808 -1.2644 2.6099 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0013 -2.0620 1.0776 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9500 -0.7123 -0.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6763 2.9305 -1.2188 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1550 1.7539 0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4013 -0.2986 -1.5473 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0489 -2.8961 -2.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8505 -4.1764 0.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4242 2.6523 2.7511 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8662 1.1490 -1.9435 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7856 -2.6922 1.6645 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7978 3.4777 -1.3731 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4447 2.8097 0.6656 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6144 -0.2217 0.8736 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8835 0.3414 0.2160 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8612 -0.1109 -1.2555 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6548 -0.3927 -0.3150 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5600 -0.8923 -1.4363 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9091 -1.5264 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4435 -0.6701 0.4371 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3630 -1.7299 0.6710 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9626 -1.0822 1.0816 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3420 0.0551 0.1280 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8267 2.2188 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1614 1.0132 -0.0662 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5994 0.6593 -0.1649 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7586 1.4076 0.4997 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4554 2.0867 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0530 1.2392 -0.3013 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3134 -0.2345 -0.6290 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0631 -0.8821 -1.2346 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4954 -3.8354 1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2391 -2.3813 -1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7599 4.3092 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7880 -4.6746 2.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8019 3.3077 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6185 4.8000 1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1396 -4.2968 -2.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2016 0.4985 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8136 0.0664 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7336 -0.7132 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2597 0.5874 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7364 -1.9690 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2986 -2.3012 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0076 -1.9068 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8640 1.2147 -2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6977 -0.1635 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2068 -2.2846 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9038 -0.6997 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5844 -0.3873 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0907 1.5163 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6192 -0.9320 -3.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3542 1.1160 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9125 0.9933 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5971 -2.4853 2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3178 2.6963 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6361 1.6385 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0494 -2.1017 3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0096 1.8256 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6194 -0.7643 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8143 -0.4245 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0845 -2.4080 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6593 3.4419 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0834 -2.5755 -2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4187 -2.8831 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6528 4.1748 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7400 5.3605 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8552 4.1325 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4687 3.6037 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2111 1.2554 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1240 0.1346 -2.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8510 -5.0273 3.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -4.0835 3.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3960 -5.5376 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5951 5.2917 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0614 5.1452 2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 5.0645 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1958 -4.6334 -2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3001 -4.8327 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9490 -4.5158 -2.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
2 29 1 0 0 0 0
3 23 1 0 0 0 0
3 57 1 0 0 0 0
4 25 1 0 0 0 0
4 30 1 0 0 0 0
5 28 1 0 0 0 0
5 31 1 0 0 0 0
6 24 1 0 0 0 0
6 63 1 0 0 0 0
7 27 1 0 0 0 0
7 67 1 0 0 0 0
8 31 1 0 0 0 0
8 36 1 0 0 0 0
9 33 1 0 0 0 0
9 74 1 0 0 0 0
10 34 1 0 0 0 0
10 75 1 0 0 0 0
11 35 1 0 0 0 0
11 76 1 0 0 0 0
12 38 1 0 0 0 0
12 43 1 0 0 0 0
13 37 2 0 0 0 0
14 41 2 0 0 0 0
15 21 1 0 0 0 0
15 29 1 0 0 0 0
15 51 1 0 0 0 0
16 26 1 0 0 0 0
16 37 1 0 0 0 0
16 60 1 0 0 0 0
17 29 2 0 0 0 0
17 39 1 0 0 0 0
18 32 1 0 0 0 0
18 41 1 0 0 0 0
18 68 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
28 30 1 0 0 0 0
28 55 1 0 0 0 0
30 33 1 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 58 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 35 1 0 0 0 0
34 64 1 0 0 0 0
35 36 1 0 0 0 0
35 65 1 0 0 0 0
36 38 1 0 0 0 0
36 66 1 0 0 0 0
37 40 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
41 42 1 0 0 0 0
42 80 1 0 0 0 0
42 81 1 0 0 0 0
42 82 1 0 0 0 0
43 83 1 0 0 0 0
43 84 1 0 0 0 0
43 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R,3S,4S,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[[(3aR,4S,5S,6S,6aS)-4-hydroxy-6-(hydroxymethyl)-2-methylimino-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]oxy]-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide
4.2 InChl
InChI=1S/C25H42N4O14/c1-8(32)27-14-17(35)16(34)12(7-38-4)40-23(14)42-22-11(6-31)39-24(15(19(22)37)28-9(2)33)41-21-10(5-30)20-13(18(21)36)29-25(26-3)43-20/h10-24,30-31,34-37H,5-7H2,1-4H3,(H,26,29)(H,27,32)(H,28,33)/t10-,11-,12-,13+,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m0/s1
4.3 InChlKey
MJUOPNSEEIKMFW-SGUKDODYSA-N
4.4 Canonical SMILES
CC(=O)N[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)NC(=O)C)O[C@H]3[C@H]([C@H]4[C@@H]([C@@H]3O)NC(=NC)O4)CO)CO)COC)O)O
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
