3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 72 0 1 0 0 0 0 0999 V2000
3.3067 -4.9887 0.5227 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0849 -1.3763 -0.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4744 0.3819 2.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6380 2.5501 0.5038 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0285 1.7196 -0.8908 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2345 -0.8702 0.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5834 1.0475 1.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8759 2.6909 2.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8039 1.7678 -3.1895 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8840 -2.7219 -1.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4833 2.4218 -1.0938 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9642 0.2428 0.7259 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1346 1.2105 0.5278 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3995 -1.2150 0.5026 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8590 0.9152 -0.7836 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2489 -0.5585 -0.8724 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2124 -2.1595 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8102 -1.9917 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 -3.1960 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 -2.8602 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8222 0.7934 2.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5624 3.1710 1.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9477 -4.0644 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3891 2.0757 -2.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9705 -3.8965 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9771 -2.6459 -1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9838 -1.9847 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1966 0.8938 3.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0285 4.5599 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -1.2914 -1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6295 2.9157 -2.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9713 -2.1867 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2376 -0.8885 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6740 -0.4463 -2.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8550 0.3591 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2913 0.8013 -2.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8817 1.2040 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4771 3.0598 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4875 4.5605 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2089 0.5234 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8575 1.1086 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0775 -1.5179 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1544 1.1578 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6707 -0.7368 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7470 -1.1980 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9321 -3.3393 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9867 -4.8667 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 -2.7644 -2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7729 -3.3959 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5767 1.6465 4.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2447 1.1955 3.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0772 -0.0801 4.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6976 5.1343 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9735 5.0550 2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0231 4.5175 1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4489 2.3442 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9115 3.1967 -3.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4408 3.8269 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4418 -2.3283 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5672 -3.0811 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6427 -1.3265 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2375 -1.5395 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2179 -0.7461 -3.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3270 0.6220 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3086 1.4556 -3.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5770 2.8110 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3678 2.7538 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4938 5.0829 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6090 4.8802 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3680 4.8672 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
4 22 1 0 0 0 0
5 15 1 0 0 0 0
5 24 1 0 0 0 0
6 16 1 0 0 0 0
6 27 1 0 0 0 0
7 21 2 0 0 0 0
8 22 2 0 0 0 0
9 24 2 0 0 0 0
10 27 2 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
16 44 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
18 45 1 0 0 0 0
19 23 2 0 0 0 0
19 46 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 31 1 0 0 0 0
26 30 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 32 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 33 2 0 0 0 0
30 34 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
33 35 1 0 0 0 0
33 62 1 0 0 0 0
34 36 2 0 0 0 0
34 63 1 0 0 0 0
35 37 2 0 0 0 0
35 64 1 0 0 0 0
36 37 1 0 0 0 0
36 65 1 0 0 0 0
38 39 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4R,5S,6S)-2,3,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-4-yl] acetate
4.2 InChl
InChI=1S/C28H31ClO10/c1-6-34-22-10-7-19(8-11-22)13-21-14-20(9-12-23(21)29)24-25(35-15(2)30)26(36-16(3)31)27(37-17(4)32)28(39-24)38-18(5)33/h7-12,14,24-28H,6,13H2,1-5H3/t24-,25-,26+,27-,28?/m0/s1
4.3 InChlKey
SLGJUMBXNGOSHR-DOEHWDRQSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)Cl
4.5 lsomeric SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H](C(O3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)Cl
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
