3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
7.2120 0.2373 -1.3236 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.3326 -0.6639 1.7755 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0631 1.7281 0.4758 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4997 -2.0771 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8931 -1.3840 -1.3123 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1788 2.1182 -0.9029 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5792 0.7062 1.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6372 0.7930 -1.6765 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8121 -0.4952 2.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 -2.5137 -1.9034 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0294 -2.6483 0.2520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4879 4.3156 -0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7871 1.2693 0.6606 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2904 0.1639 0.5679 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1500 0.2468 0.6479 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8182 -0.7528 -0.2996 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3402 -0.5797 -0.2734 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7370 0.8884 -0.4680 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6384 1.6721 0.3716 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2345 1.1079 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0160 0.4386 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1018 -0.1992 1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4182 0.2225 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4701 -0.1630 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1628 -2.8494 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7251 -2.3872 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5574 0.3519 -0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6638 -0.4396 1.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1555 3.4717 -1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7787 0.0758 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8313 -0.3162 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4289 -4.2021 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2282 -3.1439 -2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8991 0.8393 1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 3.7913 -2.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1151 0.3776 2.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4446 -0.0226 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4876 -0.5769 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6712 -0.9073 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4906 1.2154 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2277 2.3234 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4661 2.1736 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8104 0.5328 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4989 0.6553 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6866 -0.7397 2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5168 -4.6903 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9575 -4.8183 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0568 -4.1020 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3870 -3.5892 -2.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8927 -3.9460 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7919 -2.4733 -2.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4093 3.5495 -2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2114 4.8590 -2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2267 3.2331 -3.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5234 0.9904 3.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1721 0.4853 3.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8394 -0.6761 2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 31 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 16 1 0 0 0 0
4 25 1 0 0 0 0
5 17 1 0 0 0 0
5 26 1 0 0 0 0
6 19 1 0 0 0 0
6 29 1 0 0 0 0
7 20 1 0 0 0 0
7 34 1 0 0 0 0
8 21 2 0 0 0 0
9 22 2 0 0 0 0
10 25 2 0 0 0 0
11 26 2 0 0 0 0
12 29 2 0 0 0 0
13 34 2 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 24 1 0 0 0 0
23 27 2 0 0 0 0
24 28 2 0 0 0 0
25 32 1 0 0 0 0
26 33 1 0 0 0 0
27 30 1 0 0 0 0
27 44 1 0 0 0 0
28 31 1 0 0 0 0
28 45 1 0 0 0 0
29 35 1 0 0 0 0
30 31 2 0 0 0 0
32 46 1 0 0 0 0
32 47 1 0 0 0 0
32 48 1 0 0 0 0
33 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
34 36 1 0 0 0 0
35 52 1 0 0 0 0
35 53 1 0 0 0 0
35 54 1 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
36 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C22H21Cl2NO11/c1-8(26)32-7-16-18(33-9(2)27)19(34-10(3)28)17(22(36-16)35-11(4)29)25-20(30)12-5-14(23)15(24)6-13(12)21(25)31/h5-6,16-19,22H,7H2,1-4H3/t16-,17-,18-,19-,22?/m1/s1
4.3 InChlKey
LHCNZORUZHETLY-SWHXLWHISA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC(=O)C)N2C(=O)C3=CC(=C(C=C3C2=O)Cl)Cl)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(=O)C)N2C(=O)C3=CC(=C(C=C3C2=O)Cl)Cl)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
