3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 74 0 1 0 0 0 0 0999 V2000
-1.9541 -1.5597 -0.7360 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2239 -0.6549 0.5432 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 -0.6869 -0.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2895 -0.8332 0.6494 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0867 0.2731 0.7611 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4452 -3.4367 -0.9616 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4037 -3.9065 -1.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9206 1.3026 -0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9765 -0.1833 -2.8711 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7840 2.0542 -2.5668 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9980 0.1868 -1.3659 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0784 2.8426 0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3230 1.0390 2.6341 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4050 -3.5557 0.8218 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 0.1090 3.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3153 3.7230 1.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5323 2.5370 -0.6809 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0297 -1.5591 0.5117 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4931 -2.8690 -0.0663 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9324 -0.8400 0.0104 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1768 -2.6429 -0.8094 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8105 -1.8634 0.0621 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9411 -0.8770 1.3477 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1057 0.5364 -0.6395 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2561 -1.6133 0.0381 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2934 1.2755 -0.0179 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8023 -0.3653 -0.4830 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1309 0.5563 -1.6597 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5681 1.0670 -1.5621 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5492 0.3983 -0.0287 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8498 1.6536 -0.1784 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4652 0.6380 0.9031 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3870 0.4771 1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1452 -2.9101 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6463 1.1934 2.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0246 3.6544 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1549 4.8395 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8858 -1.8013 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3383 -3.5977 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6128 -0.6855 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3536 -2.1249 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1367 -2.4792 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6468 -1.5140 2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2172 0.4387 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5707 -1.8754 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0430 1.4979 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3752 -1.2995 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4232 1.3915 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2655 0.2453 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3547 0.9081 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9032 1.9421 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0707 -0.2717 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6111 1.1794 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2530 0.3738 2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8848 -2.7060 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4011 -3.5844 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3776 2.5837 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2689 -3.5740 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5751 -4.3812 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8083 1.8337 2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5825 1.7543 2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7920 1.3869 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5933 -0.9346 -2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6997 2.3685 -2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9541 0.0161 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1440 2.5897 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 1.8985 2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3128 -4.3757 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8340 0.4860 4.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1613 5.1715 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6582 5.6579 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7445 4.5692 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 27 1 0 0 0 0
4 25 1 0 0 0 0
4 30 1 0 0 0 0
5 27 1 0 0 0 0
5 32 1 0 0 0 0
6 19 1 0 0 0 0
6 58 1 0 0 0 0
7 21 1 0 0 0 0
7 59 1 0 0 0 0
8 24 1 0 0 0 0
8 62 1 0 0 0 0
9 28 1 0 0 0 0
9 63 1 0 0 0 0
10 29 1 0 0 0 0
10 64 1 0 0 0 0
11 30 1 0 0 0 0
11 65 1 0 0 0 0
12 31 1 0 0 0 0
12 66 1 0 0 0 0
13 33 1 0 0 0 0
13 67 1 0 0 0 0
14 34 1 0 0 0 0
14 68 1 0 0 0 0
15 35 1 0 0 0 0
15 69 1 0 0 0 0
16 36 2 0 0 0 0
17 26 1 0 0 0 0
17 36 1 0 0 0 0
17 57 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 33 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 34 1 0 0 0 0
25 45 1 0 0 0 0
26 30 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
29 31 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
32 35 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
36 37 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
4.2 InChl
InChI=1S/C20H35NO16/c1-5(25)21-9-11(27)16(7(3-23)33-18(9)32)36-20-15(31)13(29)17(8(4-24)35-20)37-19-14(30)12(28)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16-,17+,18?,19+,20+/m1/s1
4.3 InChlKey
QOITYCLKNIWNMP-QDRCFXCOSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)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
