3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-2.0625 0.1955 0.2697 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5718 1.2868 -2.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3760 0.4313 -0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5911 -1.9185 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1005 0.0748 1.3276 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4807 2.9218 0.4430 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.3416 1.6428 1.1641 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1003 2.6267 -0.8801 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6969 0.5639 0.1299 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4041 1.2172 -1.2289 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1406 1.5764 1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6312 2.6662 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1312 1.7118 0.4254 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8536 3.4091 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3786 -1.0841 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3957 -0.2858 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8416 -1.3182 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5329 -1.5916 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7715 -0.1468 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1997 -2.5811 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1142 -1.6639 -1.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0017 -2.6165 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5842 -3.0995 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2537 -4.0183 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9784 1.6007 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1806 3.3763 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0521 -0.3081 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3431 0.6436 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3263 2.3967 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3144 0.6409 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1308 2.4418 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9103 3.6921 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0769 2.1248 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8891 4.3604 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2256 3.6121 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5531 2.7214 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3308 1.7455 -2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7155 0.4734 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4990 0.4720 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8133 -0.4397 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4307 -3.3486 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0228 -1.7036 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4668 -0.7802 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5258 -2.5305 -2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2571 -2.4481 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6201 -3.6314 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8499 -3.8068 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3469 -2.3194 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9013 -4.2208 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3259 -4.2338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7416 -4.7171 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 37 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 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
24 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3S,5S,6S,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+/t12-,13-,14+,15-,16+/m0/s1
4.3 InChlKey
FRQMNJFBOJQRAQ-KCRLEBACSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CC2C(C(C(C1)N2C)OC(=O)C(=CC)C)O
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@H]1C[C@H]2[C@@H]([C@@H]([C@@H](C1)N2C)OC(=O)/C(=C/C)/C)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
