3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 81 0 1 0 0 0 0 0999 V2000
0.1993 -1.3317 0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 2.1022 0.8660 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7155 0.6471 -0.5349 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9271 -2.2676 0.4635 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3656 -0.3173 0.0491 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2392 3.3482 -0.8550 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2374 -0.1982 0.9689 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 -3.7683 -1.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2572 -2.3020 0.7960 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9005 0.2325 -1.6043 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6779 0.9840 -2.2155 N 0 3 0 0 0 0 0 0 0 0 0 0
3.3871 1.6705 -2.7871 N 0 5 0 0 0 0 0 0 0 0 0 0
-0.3925 0.9509 0.0454 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6707 -0.0519 0.4603 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6528 0.1439 0.2546 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2187 -1.2385 -0.2117 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0344 0.2341 -0.1415 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0534 -0.8282 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7229 4.4211 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8146 3.2542 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0338 1.0005 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9805 0.4078 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 -4.5205 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 -3.5054 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2281 5.7064 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5982 4.1251 2.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7388 4.6213 1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8464 2.5210 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4384 0.7015 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8952 0.3634 -2.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7493 -0.4966 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0733 -4.6461 2.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6432 -5.8928 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1520 -4.0626 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3959 -1.1645 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8667 -0.1469 -1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8816 -1.4661 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8719 0.7694 0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2972 1.2134 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7531 -0.0920 1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9184 0.1492 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3927 -1.3230 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3737 1.2205 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9461 -1.0711 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9201 -1.7441 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1753 6.5620 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2700 5.6012 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6325 5.9492 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2431 3.2438 3.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6347 3.9261 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6013 4.9686 3.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8462 5.4894 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1275 3.7484 2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3825 4.7776 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6362 2.9847 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8647 2.9785 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8871 2.7821 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2167 1.1103 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5765 1.1367 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6087 -0.3779 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6744 0.7228 -3.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9256 0.5949 -2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9729 -0.7284 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5895 -5.4078 2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0145 -4.9232 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1296 -3.7009 2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2073 -6.6431 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6125 -6.2530 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0692 -5.8441 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7661 -4.8044 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2423 -3.1167 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5837 -3.9054 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8513 0.2739 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7210 -1.0349 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1136 0.5893 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8653 -1.0168 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8256 -2.3895 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8280 -1.7489 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8552 1.2374 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1156 1.5150 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7351 0.5390 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 24 1 0 0 0 0
5 18 1 0 0 0 0
5 35 1 0 0 0 0
6 20 2 0 0 0 0
7 22 2 0 0 0 0
8 24 2 0 0 0 0
9 35 2 0 0 0 0
10 11 2 0 0 0 0
10 17 1 0 0 0 0
11 12 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
21 22 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
23 24 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 35 1 0 0 0 0
31 36 1 0 0 0 0
31 37 1 0 0 0 0
31 38 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
M CHG 2 11 1 12 -1
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-2-azido-2-[(2S,3S,4R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxolan-2-yl]ethyl] 2,2-dimethylpropanoate
4.2 InChl
InChI=1S/C26H43N3O9/c1-23(2,3)19(30)34-13-14(28-29-27)15-16(36-20(31)24(4,5)6)17(37-21(32)25(7,8)9)18(35-15)38-22(33)26(10,11)12/h14-18H,13H2,1-12H3/t14-,15+,16+,17-,18+/m1/s1
4.3 InChlKey
JLKYKJIAGQRDOG-ICUGJSFKSA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)OCC(C1C(C(C(O1)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)N=[N+]=[N-]
4.5 lsomeric SMILES
CC(C)(C)C(=O)OC[C@H]([C@H]1[C@@H]([C@H]([C@@H](O1)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)N=[N+]=[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
