3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
3.7332 -1.2635 -1.7146 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1143 -1.2763 0.6784 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1005 -0.9336 0.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 2.2252 1.4576 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7331 3.9305 -0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5441 2.3753 0.1950 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5578 -1.9375 -0.7131 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8314 0.3048 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6742 0.8103 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7865 -0.5982 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9552 -0.0213 -1.0541 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1787 -0.2456 0.4344 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3505 1.4918 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6128 -0.4963 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7836 2.6759 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 -1.6852 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3959 3.6394 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9597 -2.1347 1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6716 -2.6766 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 -2.8921 1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4686 -3.1728 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0398 -2.9559 -2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3354 4.8363 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9529 1.8634 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1371 0.7136 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5878 -1.6649 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7121 -0.4384 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8031 0.4748 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5367 0.6766 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2059 2.0788 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8054 1.1613 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9479 -1.3626 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0314 0.1165 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9753 2.8501 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5311 -1.0661 -2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1373 -1.4280 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8013 4.5603 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3587 3.1792 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6580 -1.9063 2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6979 -3.2627 2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3556 -3.7622 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0278 -2.5421 -2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0526 -4.0347 -2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3191 -2.5039 -3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3638 5.0199 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3545 4.4036 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7951 5.7878 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 35 1 0 0 0 0
2 12 1 0 0 0 0
2 36 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 15 2 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
7 16 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(3R,4S)-3,4-dihydroxy-1-[(6-methylpyridin-2-yl)oxymethyl]cyclopentyl]methyl]-2-methoxyacetamide
4.2 InChl
InChI=1S/C16H24N2O5/c1-11-4-3-5-15(18-11)23-10-16(6-12(19)13(20)7-16)9-17-14(21)8-22-2/h3-5,12-13,19-20H,6-10H2,1-2H3,(H,17,21)/t12-,13+,16?
4.3 InChlKey
JIJUMUOABDSJRL-OCZCAGDBSA-N
4.4 Canonical SMILES
CC1=NC(=CC=C1)OCC2(C[C@H]([C@H](C2)O)O)CNC(=O)COC
4.5 lsomeric SMILES
-
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
