3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
0.9712 1.3675 -1.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5993 -0.9216 1.1789 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7503 -1.1026 -1.3139 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1155 2.6351 0.6552 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3090 0.8552 0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7610 -0.4441 -2.7495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8514 -0.2913 -4.8560 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1456 0.2504 0.5785 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1040 0.1104 -0.9466 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3557 1.4811 1.0262 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3407 0.1511 -1.4569 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0336 1.5808 0.3712 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4122 0.1118 -2.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0883 0.6802 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 -1.0530 2.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1590 -0.9503 -1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1596 2.8876 1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 -0.2353 -3.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4139 -2.2990 3.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7927 -2.2526 -1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9205 4.1045 1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3453 0.0437 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6069 0.2759 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0975 -3.5115 3.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 -2.2445 3.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0520 -2.5254 -3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1226 -3.1903 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5306 5.3681 1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0181 3.9720 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5374 -4.6696 3.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3901 -3.4024 4.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6413 -3.7361 -3.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7117 -4.4009 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2383 6.4994 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7258 5.1030 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8908 -0.5078 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4958 1.2754 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7065 -4.6150 4.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9711 -4.6738 -2.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3360 6.3667 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0639 -0.2919 -1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6687 1.4915 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9527 0.7077 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1919 0.3187 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6316 0.9664 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1963 1.5102 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8937 -0.7095 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3869 2.6153 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1327 1.0841 -3.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2713 -0.6472 -3.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8081 -0.3747 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 0.9469 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1109 -1.1179 2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7139 -0.1953 3.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4556 -0.1691 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5400 -0.6566 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8555 2.0477 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7383 3.0601 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0597 -1.0145 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5023 0.2918 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0402 -0.1144 -5.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7179 -0.5139 -5.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0661 -3.5673 2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3735 -1.3062 3.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 -1.8038 -3.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9224 -2.9903 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6758 5.4848 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3295 2.9928 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0693 -5.6139 3.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3591 -3.3602 4.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8426 -3.9489 -4.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9676 -5.1315 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9344 7.4834 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5800 4.9998 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2066 -1.2900 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2846 1.8938 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1429 -5.5167 4.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4295 -5.6166 -2.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8869 7.2473 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 -0.9020 -2.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3607 2.2702 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8659 0.8760 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
6 18 2 0 0 0 0
7 18 1 0 0 0 0
7 61 1 0 0 0 0
7 62 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 44 1 0 0 0 0
9 11 1 0 0 0 0
9 45 1 0 0 0 0
10 12 1 0 0 0 0
10 46 1 0 0 0 0
11 13 1 0 0 0 0
11 47 1 0 0 0 0
12 14 1 0 0 0 0
12 48 1 0 0 0 0
13 18 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 19 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 20 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 21 1 0 0 0 0
17 57 1 0 0 0 0
17 58 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 59 1 0 0 0 0
22 60 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 63 1 0 0 0 0
25 31 2 0 0 0 0
25 64 1 0 0 0 0
26 32 1 0 0 0 0
26 65 1 0 0 0 0
27 33 2 0 0 0 0
27 66 1 0 0 0 0
28 34 1 0 0 0 0
28 67 1 0 0 0 0
29 35 2 0 0 0 0
29 68 1 0 0 0 0
30 38 2 0 0 0 0
30 69 1 0 0 0 0
31 38 1 0 0 0 0
31 70 1 0 0 0 0
32 39 2 0 0 0 0
32 71 1 0 0 0 0
33 39 1 0 0 0 0
33 72 1 0 0 0 0
34 40 2 0 0 0 0
34 73 1 0 0 0 0
35 40 1 0 0 0 0
35 74 1 0 0 0 0
36 41 1 0 0 0 0
36 75 1 0 0 0 0
37 42 2 0 0 0 0
37 76 1 0 0 0 0
38 77 1 0 0 0 0
39 78 1 0 0 0 0
40 79 1 0 0 0 0
41 43 2 0 0 0 0
41 80 1 0 0 0 0
42 43 1 0 0 0 0
42 81 1 0 0 0 0
43 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
4.2 InChl
InChI=1S/C36H39NO6/c37-33(38)21-31-34(40-23-28-15-7-2-8-16-28)36(42-25-30-19-11-4-12-20-30)35(41-24-29-17-9-3-10-18-29)32(43-31)26-39-22-27-13-5-1-6-14-27/h1-20,31-32,34-36H,21-26H2,(H2,37,38)/t31-,32-,34-,35-,36-/m1/s1
4.3 InChlKey
QYXKYNRHPFLEIP-TYNWZBIMSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COCC2C(C(C(C(O2)CC(=O)N)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@H](O2)CC(=O)N)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
