3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
-1.3401 -1.0243 0.8841 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2761 -1.2641 0.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1814 0.7566 -0.4700 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4099 -1.2684 -2.7685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2563 -0.2354 -2.2185 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0845 -2.6665 -1.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5749 -1.6770 1.8855 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9364 -0.3467 0.8758 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 -1.7488 3.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8660 0.7468 -1.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7204 3.6089 -1.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2022 -1.0026 -0.4838 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8200 -1.4041 -0.4023 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9490 -0.7680 0.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9906 -0.7508 -1.5070 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0619 0.3882 -0.3519 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4985 -1.0461 -1.3179 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7165 0.0971 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0061 -1.4466 1.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5017 -0.9745 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0674 1.0032 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1957 -1.6727 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1926 -0.2140 0.5760 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5825 -0.8349 0.7329 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5951 2.3326 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3459 -1.0931 2.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6433 0.2511 0.9105 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5263 1.3167 -0.1798 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0879 1.8423 -0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3263 3.3984 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6421 2.8446 2.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8849 2.8518 -1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7936 -2.4973 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8988 0.3180 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1541 0.3335 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9054 1.0458 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7228 -2.0843 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0412 0.9563 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8160 -0.2346 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0517 -2.5395 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1015 -0.8731 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0485 -1.5640 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0175 1.1551 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2792 0.2963 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8762 0.2542 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8240 -1.4747 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6682 2.1694 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5332 0.7149 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2515 -0.0155 2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3578 -1.4150 2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2406 2.1252 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8212 2.3096 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2757 -2.2314 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1012 0.6962 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4742 3.1305 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1992 3.5452 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0878 4.3602 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3068 3.7722 2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8198 2.1101 2.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5972 3.0456 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7487 2.3597 -2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7254 3.5506 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3558 -1.1291 2.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5904 0.3652 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3421 -1.5071 4.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9586 1.4739 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6126 4.2465 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
3 29 1 0 0 0 0
4 15 1 0 0 0 0
4 53 1 0 0 0 0
5 17 1 0 0 0 0
5 54 1 0 0 0 0
6 22 2 0 0 0 0
7 24 1 0 0 0 0
7 63 1 0 0 0 0
8 27 1 0 0 0 0
8 64 1 0 0 0 0
9 26 1 0 0 0 0
9 65 1 0 0 0 0
10 28 1 0 0 0 0
10 66 1 0 0 0 0
11 32 1 0 0 0 0
11 67 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 26 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
24 27 1 0 0 0 0
24 46 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
25 47 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
29 32 1 0 0 0 0
29 52 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(2-methylpropyl)pyrrolidin-2-one
4.2 InChl
InChI=1S/C20H35NO11/c1-8(2)3-9-4-12(24)21(5-9)19-16(28)15(27)18(11(7-23)30-19)32-20-17(29)14(26)13(25)10(6-22)31-20/h8-11,13-20,22-23,25-29H,3-7H2,1-2H3/t9-,10-,11-,13+,14+,15-,16-,17-,18-,19-,20+/m1/s1
4.3 InChlKey
BSKMCHXCKWARJQ-SDDZOSIQSA-N
4.4 Canonical SMILES
CC(C)CC1CC(=O)N(C1)C2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
4.5 lsomeric SMILES
CC(C)C[C@@H]1CC(=O)N(C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)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
