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
0.4168 2.8801 1.5158 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4000 3.0715 -1.6430 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2853 -3.5263 0.4284 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1300 0.6361 -1.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1459 -1.6078 -0.4021 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2347 0.0379 0.0087 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.8545 1.0935 0.4016 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3447 -1.3862 0.3539 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0961 2.1689 0.4645 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5459 0.8266 1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1156 2.0389 -0.6985 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4255 -1.8825 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6162 0.4893 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2576 -0.6510 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2395 2.3060 -0.0752 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8938 3.2447 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0395 -2.1530 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7551 0.3561 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1040 -4.3063 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2420 -0.8686 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6211 -2.7679 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7179 -1.5148 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9675 2.7752 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6588 0.3004 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 0.9761 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1653 1.0890 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0008 -2.3002 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0425 -2.6602 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1367 0.6190 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 1.4271 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3091 -0.7826 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2135 -0.4615 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9327 2.7937 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8393 4.2816 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5940 3.1986 1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6470 -2.0261 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2824 -1.7953 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5885 0.7491 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2808 2.8908 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3553 -5.3510 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2836 -4.2302 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6573 -3.9847 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3742 -1.4890 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7360 -0.5400 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3126 -3.2936 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1560 -2.4857 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7891 -3.4367 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 39 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 18 2 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
7 38 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3S,4R,5S)-4-hydroxy-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]oxolan-3-yl]-2-methoxyacetamide
4.2 InChl
InChI=1S/C14H26N2O5/c1-19-7-10-4-3-5-16(10)6-12-14(18)11(8-21-12)15-13(17)9-20-2/h10-12,14,18H,3-9H2,1-2H3,(H,15,17)/t10-,11+,12+,14-/m1/s1
4.3 InChlKey
BWRJJRTZAAROCF-OWTLIXCDSA-N
4.4 Canonical SMILES
COC[C@H]1CCCN1C[C@H]2[C@@H]([C@H](CO2)NC(=O)COC)O
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
