3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
0.0909 -1.1273 -0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5684 1.9775 -1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0110 -1.0856 0.2949 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8829 -1.3959 -2.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 0.8344 1.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3319 -1.3657 -1.7092 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8855 0.1944 0.6787 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9000 -0.1269 3.4692 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1046 0.6575 -1.1155 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2030 -0.1925 -2.0168 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1946 0.0844 0.3052 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1325 -0.5131 -1.3291 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8202 -0.3058 0.8615 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9899 -1.4712 -2.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 2.9177 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3405 -0.8830 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1596 0.5965 1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9301 4.2847 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 -2.2359 -2.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0759 -2.1723 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2757 -0.1827 2.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3004 1.1326 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5949 -2.0761 -1.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3236 4.7445 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9624 5.0956 -1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5326 -0.4256 3.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5573 0.8897 1.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4585 -2.1922 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3836 -3.3641 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7494 6.0152 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3882 6.3664 -1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6734 0.1106 2.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0487 -2.8738 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4437 -1.1297 -2.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7817 6.8262 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1488 -3.4040 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0738 -4.5758 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3514 -2.7252 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7462 -0.9809 -2.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4564 -4.5957 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2001 -1.7787 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0237 0.4519 2.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1038 0.6838 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9942 0.3473 -2.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6078 0.8102 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6928 0.4165 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0064 -0.9386 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6464 -2.5051 -2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9487 -1.2002 -3.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6982 -1.1480 -2.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 2.6875 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3908 2.9147 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8649 -3.2757 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1547 -1.9981 -3.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3982 -0.5941 3.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2158 1.7426 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2892 4.1205 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4299 4.7477 -2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6167 -1.0302 4.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4009 1.3359 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0162 -1.2748 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3079 -3.3954 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2762 6.3729 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4128 6.9975 -2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3959 -3.6126 -0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1009 -0.5006 -3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3342 7.8155 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2253 -3.4197 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 -5.5042 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7043 -3.3451 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4068 -0.2433 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9938 -5.5392 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2139 -1.6621 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9163 0.1598 3.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1415 0.0553 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9798 1.5462 2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 10 1 0 0 0 0
4 50 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 14 1 0 0 0 0
6 19 1 0 0 0 0
7 16 2 0 0 0 0
8 32 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 43 1 0 0 0 0
10 12 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 45 1 0 0 0 0
12 14 1 0 0 0 0
12 46 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 18 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 24 2 0 0 0 0
18 25 1 0 0 0 0
19 23 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 28 2 0 0 0 0
20 29 1 0 0 0 0
21 26 1 0 0 0 0
21 55 1 0 0 0 0
22 27 2 0 0 0 0
22 56 1 0 0 0 0
23 33 2 0 0 0 0
23 34 1 0 0 0 0
24 30 1 0 0 0 0
24 57 1 0 0 0 0
25 31 2 0 0 0 0
25 58 1 0 0 0 0
26 32 2 0 0 0 0
26 59 1 0 0 0 0
27 32 1 0 0 0 0
27 60 1 0 0 0 0
28 36 1 0 0 0 0
28 61 1 0 0 0 0
29 37 2 0 0 0 0
29 62 1 0 0 0 0
30 35 2 0 0 0 0
30 63 1 0 0 0 0
31 35 1 0 0 0 0
31 64 1 0 0 0 0
33 38 1 0 0 0 0
33 65 1 0 0 0 0
34 39 2 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
36 40 2 0 0 0 0
36 68 1 0 0 0 0
37 40 1 0 0 0 0
37 69 1 0 0 0 0
38 41 2 0 0 0 0
38 70 1 0 0 0 0
39 41 1 0 0 0 0
39 71 1 0 0 0 0
40 72 1 0 0 0 0
41 73 1 0 0 0 0
42 74 1 0 0 0 0
42 75 1 0 0 0 0
42 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5-hydroxy-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
4.2 InChl
InChI=1S/C34H34O8/c1-37-27-17-19-28(20-18-27)40-34-32(42-33(36)26-15-9-4-10-16-26)31(39-22-25-13-7-3-8-14-25)30(35)29(41-34)23-38-21-24-11-5-2-6-12-24/h2-20,29-32,34-35H,21-23H2,1H3
4.3 InChlKey
BTAGGJNAQHYZAF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)OC2C(C(C(C(O2)COCC3=CC=CC=C3)O)OCC4=CC=CC=C4)OC(=O)C5=CC=CC=C5
4.5 lsomeric SMILES
-
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
