3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
1.4841 0.5352 -0.1609 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4652 2.5663 0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9638 -0.7722 0.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9225 0.2078 1.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8778 -1.9082 -1.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2515 0.9655 -0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1726 2.9339 -1.0731 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9306 3.2869 -0.8099 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9605 1.1329 0.5248 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2166 -2.2076 1.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2114 -4.8779 0.7956 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2727 -4.8043 -1.8017 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8298 -1.9983 2.3808 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2179 5.0971 1.9435 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1546 3.8939 -0.5521 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7882 -3.8331 0.9252 O 0 5 0 0 0 0 0 0 0 0 0 0
-8.9568 -2.5550 -0.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6601 2.4879 -1.6508 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9389 -2.7690 0.2777 N 0 3 0 0 0 0 0 0 0 0 0 0
3.8685 0.6214 0.0033 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2117 0.9665 0.3143 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5472 1.1476 0.5684 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0550 1.3507 0.6328 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4985 1.6961 -0.8282 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8722 2.8667 0.5547 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6166 -0.2305 0.7882 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9607 1.9936 -0.4829 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5095 3.2553 1.1387 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6617 0.7498 0.0742 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7101 -1.4637 -0.7032 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4589 -2.6452 -0.0789 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4807 -3.7338 0.3619 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5400 -4.1143 -0.7862 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8806 -2.8606 -1.3773 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0005 -0.9152 2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2306 4.7488 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0330 -3.1737 -2.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 3.3978 -1.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9363 0.1759 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2296 3.7608 -2.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7902 -1.0150 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0771 0.3908 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7848 -1.9909 1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0717 -0.5851 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9257 -1.7760 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8615 0.7694 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3096 1.6659 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4491 0.8628 1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1608 1.0375 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4232 1.1093 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6920 3.3665 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 -0.9792 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9949 2.7882 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4597 2.9643 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7517 -0.0103 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4611 -0.8165 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1668 -3.0689 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9013 -3.3798 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7801 -4.8164 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2320 -2.3948 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0592 -0.2265 2.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9993 -1.3021 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8811 5.0161 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1199 5.3365 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4076 2.1031 -2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9878 1.4439 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1426 3.4610 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9926 4.2568 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6463 -3.5409 -3.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 -2.2627 -2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2624 -3.9161 -2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8086 -1.4987 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5648 -5.5562 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8474 -4.1614 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.4178 3.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 6.0519 1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4522 4.2714 -3.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0914 4.4256 -2.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5439 2.8577 -3.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9200 -1.1979 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1957 1.3164 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6390 -2.9047 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9465 -0.3831 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
2 28 1 0 0 0 0
3 20 1 0 0 0 0
3 30 1 0 0 0 0
4 26 1 0 0 0 0
4 29 1 0 0 0 0
5 30 1 0 0 0 0
5 34 1 0 0 0 0
6 23 1 0 0 0 0
6 66 1 0 0 0 0
7 24 1 0 0 0 0
7 67 1 0 0 0 0
8 25 1 0 0 0 0
8 68 1 0 0 0 0
9 29 1 0 0 0 0
9 39 1 0 0 0 0
10 31 1 0 0 0 0
10 72 1 0 0 0 0
11 32 1 0 0 0 0
11 73 1 0 0 0 0
12 33 1 0 0 0 0
12 74 1 0 0 0 0
13 35 1 0 0 0 0
13 75 1 0 0 0 0
14 36 1 0 0 0 0
14 76 1 0 0 0 0
15 38 2 0 0 0 0
16 19 1 0 0 0 0
17 19 2 0 0 0 0
18 27 1 0 0 0 0
18 38 1 0 0 0 0
18 65 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
21 26 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
25 28 1 0 0 0 0
25 51 1 0 0 0 0
26 35 1 0 0 0 0
26 52 1 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
28 36 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
33 34 1 0 0 0 0
33 59 1 0 0 0 0
34 37 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 40 1 0 0 0 0
39 41 2 0 0 0 0
39 42 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 43 1 0 0 0 0
41 80 1 0 0 0 0
42 44 2 0 0 0 0
42 81 1 0 0 0 0
43 45 2 0 0 0 0
43 82 1 0 0 0 0
44 45 1 0 0 0 0
44 83 1 0 0 0 0
M CHG 2 16 -1 19 1
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide
4.2 InChl
InChI=1S/C26H38N2O17/c1-9-16(32)19(35)21(37)25(40-9)45-23-20(36)17(33)13(7-29)42-26(23)44-22-14(8-30)43-24(15(18(22)34)27-10(2)31)41-12-5-3-11(4-6-12)28(38)39/h3-6,9,13-26,29-30,32-37H,7-8H2,1-2H3,(H,27,31)/t9-,13+,14+,15+,16+,17-,18+,19+,20-,21-,22+,23+,24+,25-,26-/m0/s1
4.3 InChlKey
NXLTWNKLPSVELR-UOFGCEEZSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)NC(=O)C)OC4=CC=C(C=C4)[N+](=O)[O-])CO)CO)O)O)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]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC4=CC=C(C=C4)[N+](=O)[O-])CO)CO)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
