3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
1.1188 0.9704 0.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7370 -2.6683 0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2565 -2.3158 -1.1106 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6538 0.0217 -0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2242 3.3875 0.8349 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9799 0.0678 -1.9310 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5851 -0.4760 2.5948 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8476 -0.2219 0.3887 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5809 -0.2831 0.5737 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1921 -1.4282 -0.2327 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7199 -1.3872 -0.1660 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2586 0.0124 -0.4676 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5295 1.0624 0.3783 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9487 2.4846 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4730 -0.0553 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7723 -0.3221 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9271 -0.0498 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1047 -0.2083 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9165 0.1115 -1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3494 -0.2740 1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2645 1.5718 -1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7765 -0.4205 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 -1.4051 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0689 -1.7282 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 0.2294 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7282 0.9109 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7075 2.7103 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0191 2.6394 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0080 -2.7096 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9762 -2.0366 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7643 -0.1303 0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5377 -0.3402 -2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8351 -0.4355 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4283 -1.2429 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2426 -0.1427 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3537 0.5122 2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5040 4.2853 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9975 1.6509 -2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3782 2.1463 -2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 2.0369 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 29 1 0 0 0 0
3 11 1 0 0 0 0
3 30 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 14 1 0 0 0 0
5 37 1 0 0 0 0
6 15 2 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-ethyl-4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione
4.2 InChl
InChI=1S/C13H19NO7/c1-3-6-5(2)11(19)14(12(6)20)13-10(18)9(17)8(16)7(4-15)21-13/h7-10,13,15-18H,3-4H2,1-2H3/t7-,8-,9+,10-,13-/m1/s1
4.3 InChlKey
IPUNBNMYMPOIEC-OAZVDXGHSA-N
4.4 Canonical SMILES
CCC1=C(C(=O)N(C1=O)C2C(C(C(C(O2)CO)O)O)O)C
4.5 lsomeric SMILES
CCC1=C(C(=O)N(C1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C
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
