3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
2.8820 -0.5475 -1.9876 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.7119 -0.4641 0.5413 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.3091 0.6362 -1.5967 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5660 3.6016 1.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5942 2.5405 -0.4978 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1950 -1.3287 -2.7574 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8329 -3.4260 0.6252 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3176 -2.1880 0.4584 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4639 -1.2743 -0.4389 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3681 1.0227 -0.2060 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6654 -0.2598 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5536 -2.6825 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4033 -3.1575 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0781 1.7031 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0346 -2.9314 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3109 -0.7333 -1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9040 -3.4299 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6764 1.9366 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8737 1.3063 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6960 2.9497 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6695 3.0666 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0922 2.7268 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3779 1.5108 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5364 -3.1752 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9015 3.3511 1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5921 -3.7066 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2316 2.0395 1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 4.2522 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 -3.8999 1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2199 -3.5931 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2420 -1.8715 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3020 -0.3812 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2599 0.2930 -1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3999 0.3300 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3156 1.6785 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4557 1.7155 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4134 2.3898 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1987 1.7314 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7142 -0.2982 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0235 -0.4153 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5120 -2.8534 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5645 -3.2576 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4370 -2.6460 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5376 -4.2266 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9941 -3.4515 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8827 -1.8653 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9582 -2.9248 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0306 -4.5034 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8402 0.5044 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0241 3.0436 1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4980 1.3305 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0155 0.5859 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4802 -3.6449 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3909 -2.1009 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9196 4.1445 2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4849 -4.7894 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5653 -3.2235 2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5296 1.2156 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4096 2.4944 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 1.6023 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2535 5.0068 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6196 3.9421 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7530 4.7434 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8399 -4.9799 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9287 -3.3883 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0859 -3.9385 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2032 -4.1061 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2094 -2.3289 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9275 -2.3331 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5109 2.2194 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3039 2.2848 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4559 3.4687 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 34 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 16 2 0 0 0 0
7 26 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 19 2 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
17 24 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 23 1 0 0 0 0
19 49 1 0 0 0 0
20 25 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
22 25 2 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 32 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
34 36 2 0 0 0 0
35 37 2 0 0 0 0
35 70 1 0 0 0 0
36 37 1 0 0 0 0
36 71 1 0 0 0 0
37 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-3-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexyl]-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one
4.2 InChl
InChI=1S/C28H35Cl2NO6/c1-28(2)35-18-21-16-20(10-11-25(21)37-28)26-17-31(27(32)36-26)12-5-3-4-6-13-33-14-15-34-19-22-23(29)8-7-9-24(22)30/h7-11,16,26H,3-6,12-15,17-19H2,1-2H3/t26-/m0/s1
4.3 InChlKey
XQWNKZGGCAFXHI-SANMLTNESA-N
4.4 Canonical SMILES
CC1(OCC2=C(O1)C=CC(=C2)C3CN(C(=O)O3)CCCCCCOCCOCC4=C(C=CC=C4Cl)Cl)C
4.5 lsomeric SMILES
CC1(OCC2=C(O1)C=CC(=C2)[C@@H]3CN(C(=O)O3)CCCCCCOCCOCC4=C(C=CC=C4Cl)Cl)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
