3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
-3.2725 0.3101 -0.4102 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6965 -1.3206 -0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2662 -1.3644 1.6374 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7846 -4.2148 1.0752 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6650 2.3378 -0.1985 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9837 -4.6321 0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7516 -3.7859 -1.4632 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1905 -2.2126 -2.8171 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1151 2.4711 -0.5481 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7144 0.1664 0.6012 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5495 -0.0883 -1.3226 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 2.6518 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5704 1.5274 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0071 3.3227 1.4730 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3902 3.9275 -0.9460 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0706 1.3249 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5090 3.1184 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8909 3.7202 -1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7503 1.9960 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1325 2.5980 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5699 4.3843 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5347 -0.8105 0.0758 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5823 1.1976 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5358 -1.8761 0.5229 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0803 1.2998 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8249 -3.1664 0.9323 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9171 -2.4299 -0.5262 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8052 -3.5997 -0.1213 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1480 0.1305 0.8941 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0629 -1.0839 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1030 -2.7688 -1.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3085 -1.1015 1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2063 -2.0373 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9316 0.0082 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1411 3.6548 2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 4.6873 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9281 0.9691 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6536 0.5777 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1100 2.3950 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0285 4.0601 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7576 3.4167 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3593 4.6732 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3873 1.2518 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8186 2.1159 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2088 2.7284 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0373 2.2641 -2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0581 5.3415 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6332 4.5530 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2926 2.4988 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9518 -0.5693 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2130 0.9780 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3573 0.3757 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2659 -2.0741 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3453 -3.0567 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2320 -2.1157 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3281 -4.0184 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6369 -1.1889 2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4351 1.0464 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4535 -0.8884 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4182 -1.4529 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2434 -4.3229 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1081 -0.8294 2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3009 -1.5610 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5287 -2.5522 0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9311 -2.7947 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4321 -4.9830 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2955 -4.0242 -2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
2 27 1 0 0 0 0
3 24 1 0 0 0 0
3 57 1 0 0 0 0
4 26 1 0 0 0 0
4 61 1 0 0 0 0
5 25 2 0 0 0 0
6 28 1 0 0 0 0
6 66 1 0 0 0 0
7 31 1 0 0 0 0
7 67 1 0 0 0 0
8 31 2 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
9 49 1 0 0 0 0
10 25 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 34 3 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 31 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
29 32 1 0 0 0 0
29 34 1 0 0 0 0
29 58 1 0 0 0 0
30 33 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
32 33 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C23H33N3O8/c24-9-14-2-1-3-26(14)15(27)10-25-22-5-12-4-13(6-22)8-23(7-12,11-22)34-21-18(30)16(28)17(29)19(33-21)20(31)32/h12-14,16-19,21,25,28-30H,1-8,10-11H2,(H,31,32)/t12-,13+,14-,16-,17-,18+,19-,21-,22?,23?/m0/s1
4.3 InChlKey
PSIDBGKCTWXOHS-BADMEQAASA-N
4.4 Canonical SMILES
C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)OC5C(C(C(C(O5)C(=O)O)O)O)O)C#N
4.5 lsomeric SMILES
C1C[C@H](N(C1)C(=O)CNC23C[C@H]4C[C@@H](C2)CC(C4)(C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C#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
