3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
-0.8738 4.4740 -3.1979 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8048 4.3841 -0.2875 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3689 1.8817 -1.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1737 -0.2321 0.6903 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1299 2.1027 -0.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8737 -1.6301 -0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6223 1.9612 -3.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5883 0.6787 -0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6363 0.2091 -0.5594 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7554 1.7331 -0.6165 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8312 -0.2123 -0.6456 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0001 2.3054 -1.8280 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5337 0.4616 -1.8275 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0352 0.1872 -1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0187 3.8338 -1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0936 -1.6425 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8505 1.6381 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1940 -2.0543 -1.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 -2.0517 2.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2862 2.0546 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2708 -3.5497 -2.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9927 0.4574 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5143 0.9994 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0238 -2.3463 2.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8413 -2.1331 3.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1922 1.2154 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6980 3.2761 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7557 -4.2532 -2.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3677 -4.2186 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5585 -2.7271 3.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3758 -2.5138 4.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5270 1.6025 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0328 3.6633 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6842 -5.6433 -2.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4392 -5.6087 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5611 0.1771 1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9467 2.3189 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7345 -2.8108 4.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9473 2.8264 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4132 -6.3210 -2.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0464 0.6808 3.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4320 2.8227 2.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4818 2.0035 3.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -0.1697 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3430 2.1184 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3286 0.0386 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1493 0.1497 -2.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2322 -0.8863 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5004 0.7136 -2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9926 4.2508 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0400 1.0898 -2.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6399 -2.1519 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0773 -2.0156 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9643 0.5582 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4174 2.0001 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8633 -1.8023 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6804 -1.7000 -2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4899 0.9525 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2066 -0.6162 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6751 -2.2808 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2179 -1.8999 3.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8796 0.2609 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9930 3.9358 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6149 -3.7375 -3.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1870 -3.6876 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6165 -2.9573 3.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7347 -2.5776 5.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2388 0.9516 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3600 4.6166 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4826 -6.1980 -3.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2951 -6.1365 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2221 -0.8540 1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9100 2.9663 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1507 -3.1066 5.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9864 3.1281 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4694 -7.4034 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0844 0.0432 3.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7703 3.8529 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8593 2.3959 4.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 12 1 0 0 0 0
7 51 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 44 1 0 0 0 0
10 12 1 0 0 0 0
10 45 1 0 0 0 0
11 13 1 0 0 0 0
11 46 1 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
16 19 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 20 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 21 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
22 23 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 36 2 0 0 0 0
23 37 1 0 0 0 0
24 30 1 0 0 0 0
24 60 1 0 0 0 0
25 31 2 0 0 0 0
25 61 1 0 0 0 0
26 32 1 0 0 0 0
26 62 1 0 0 0 0
27 33 2 0 0 0 0
27 63 1 0 0 0 0
28 34 1 0 0 0 0
28 64 1 0 0 0 0
29 35 2 0 0 0 0
29 65 1 0 0 0 0
30 38 2 0 0 0 0
30 66 1 0 0 0 0
31 38 1 0 0 0 0
31 67 1 0 0 0 0
32 39 2 0 0 0 0
32 68 1 0 0 0 0
33 39 1 0 0 0 0
33 69 1 0 0 0 0
34 40 2 0 0 0 0
34 70 1 0 0 0 0
35 40 1 0 0 0 0
35 71 1 0 0 0 0
36 41 1 0 0 0 0
36 72 1 0 0 0 0
37 42 2 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
41 43 2 0 0 0 0
41 77 1 0 0 0 0
42 43 1 0 0 0 0
42 78 1 0 0 0 0
43 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R,6R)-2-(dichloromethyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
4.2 InChl
InChI=1S/C35H36Cl2O6/c36-34(37)35(38)33(42-24-29-19-11-4-12-20-29)32(41-23-28-17-9-3-10-18-28)31(40-22-27-15-7-2-8-16-27)30(43-35)25-39-21-26-13-5-1-6-14-26/h1-20,30-34,38H,21-25H2/t30-,31-,32+,33-,35-/m1/s1
4.3 InChlKey
ISTHNDHHKHNGJB-ZXRSUHRQSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COCC2C(C(C(C(O2)(C(Cl)Cl)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
4.5 lsomeric SMILES
C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H]([C@@](O2)(C(Cl)Cl)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
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
