3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-0.2052 -1.8379 -1.7835 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5955 -2.0563 -0.4451 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0424 1.5889 0.7473 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4123 1.5086 -0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1427 -1.3379 0.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0565 -0.3557 -2.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3297 -0.9363 2.5182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9730 2.7638 -0.9631 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5886 2.0415 1.0431 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3293 -1.6954 -0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7587 -0.6685 0.2479 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3209 -0.7658 0.3226 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3491 0.5252 -0.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8709 0.3568 -0.2306 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2472 -0.9121 -1.0059 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1750 -1.9597 -0.4829 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7478 -1.1864 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4588 -0.4728 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5964 -0.7602 1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8708 -0.4251 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9538 -0.5989 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6237 2.6484 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2610 2.2645 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9932 -0.2474 -1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1635 -0.6039 1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2302 -0.2484 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3145 -0.4246 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8757 3.6801 1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7487 3.4343 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4721 -1.5914 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7420 -1.7276 2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0432 -0.9164 1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0115 0.7602 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2220 0.2583 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9579 -0.8122 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2455 -2.8959 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3045 -0.3656 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9633 -2.1183 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9286 -0.1121 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2287 -0.7399 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1415 -0.1116 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2896 -0.4211 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4940 3.2531 2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4092 4.5275 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0755 4.0379 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9019 4.0590 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4280 4.0344 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2925 3.0806 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4791 -0.7984 2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8067 -1.9230 2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1697 -2.5658 2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 17 1 0 0 0 0
5 30 1 0 0 0 0
6 18 2 0 0 0 0
7 19 2 0 0 0 0
8 22 2 0 0 0 0
9 23 2 0 0 0 0
10 30 2 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 15 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 36 1 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
19 21 1 0 0 0 0
20 21 1 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 26 1 0 0 0 0
24 39 1 0 0 0 0
25 27 1 0 0 0 0
25 40 1 0 0 0 0
26 27 2 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C20H20FNO9/c1-9(23)28-8-14-16(29-10(2)24)17(30-11(3)25)15(18(21)31-14)22-19(26)12-6-4-5-7-13(12)20(22)27/h4-7,14-18H,8H2,1-3H3/t14-,15-,16-,17-,18+/m1/s1
4.3 InChlKey
YRVBOYANNCZRHU-ZKXLYKBJSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)F)N2C(=O)C3=CC=CC=C3C2=O)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)F)N2C(=O)C3=CC=CC=C3C2=O)OC(=O)C)OC(=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
