3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-0.8619 2.7735 -1.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3443 2.3483 0.7420 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8502 1.0411 1.8018 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0203 -1.1746 0.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0919 1.1510 -0.9056 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4876 -4.7399 -1.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0537 0.0792 -0.0475 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7661 0.8229 0.9746 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0897 3.0499 0.8133 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1217 3.7066 -0.5351 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0830 2.1013 0.9000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2195 1.6366 -0.5405 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2795 3.8767 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9786 2.6442 -0.5131 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6227 1.1810 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4679 2.8382 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 -0.3310 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6875 -1.7453 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4422 0.6472 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2109 1.5247 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1454 -2.1263 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8582 0.1335 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3025 -0.4613 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5546 -1.5981 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2942 -1.9572 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1205 -2.2949 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5997 -3.0132 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4260 -3.3510 -0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1656 -3.7101 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2034 -5.0530 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 3.7516 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6918 4.6388 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9729 2.6579 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5087 0.8289 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3386 3.9217 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7220 4.7880 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7985 1.7869 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6360 0.8843 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2953 2.0425 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6646 3.4495 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9090 3.3485 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4161 -0.7060 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5395 -0.3674 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6133 0.4409 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4806 -1.7825 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0299 -2.4743 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3507 1.6452 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2774 0.7459 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3726 -2.2019 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3511 -3.1021 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5800 0.7926 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1031 0.1144 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0258 1.2160 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2361 -0.5322 2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3669 -0.4998 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 -1.4196 2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1007 -2.0247 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6252 -3.2382 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8716 -3.8898 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1919 -5.8955 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4990 -4.2220 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2731 -5.3839 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 44 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 20 2 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
7 42 1 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
8 53 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
26 28 2 0 0 0 0
26 57 1 0 0 0 0
27 29 2 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(oxan-4-ylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
4.2 InChl
InChI=1S/C22H32N2O6/c1-27-16-4-2-14(3-5-16)12-24-20(25)11-17-10-18-22(29-17)21(26)19(30-18)13-23-15-6-8-28-9-7-15/h2-5,15,17-19,21-23,26H,6-13H2,1H3,(H,24,25)/t17-,18+,19+,21+,22-/m0/s1
4.3 InChlKey
SAMHKCUKTSOJDH-UWRIJYQHSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C[C@@H]3[C@H](O2)[C@@H]([C@H](O3)CNC4CCOCC4)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
