3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 57 0 1 0 0 0 0 0999 V2000
-0.3941 -0.8099 -0.8597 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0414 -1.8935 0.6266 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5274 -1.0564 1.7840 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0402 -0.4956 -1.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2020 -2.8435 2.0662 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6393 0.0127 -3.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6911 -1.5072 0.7172 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7494 -0.4667 -0.4013 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2628 -1.6873 1.2315 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6869 -0.7528 -1.4651 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2765 -1.8765 0.0790 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6477 0.3373 -2.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9674 -2.5049 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3520 -2.4713 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8133 -1.0389 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9386 -0.1969 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3162 1.2734 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3705 2.0818 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9201 2.0714 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9886 2.9434 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4591 3.0451 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3547 3.8803 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7768 3.9560 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1110 -2.4634 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6138 0.5343 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9673 -0.8327 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8792 -1.7109 -1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4701 -2.8354 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6039 0.4188 -3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3934 1.3071 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9478 -2.0230 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6816 -3.5542 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0690 -2.9857 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3286 -3.0050 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7894 -1.0698 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1235 -0.5620 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6982 -0.6551 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0082 -0.2185 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3238 1.3215 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3776 1.7584 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 3.1172 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4162 1.7076 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1704 -0.2137 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1697 -1.3770 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4604 -3.6145 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5283 1.0492 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8859 2.4194 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9876 2.5540 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 3.9565 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 2.0334 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4655 3.4717 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6278 0.7219 -4.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3685 3.4437 2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9483 4.8941 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7987 4.4116 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3993 4.5625 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2242 2.9595 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 43 1 0 0 0 0
4 8 1 0 0 0 0
4 44 1 0 0 0 0
5 9 1 0 0 0 0
5 45 1 0 0 0 0
6 12 1 0 0 0 0
6 52 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-undecoxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C17H34O6/c1-2-3-4-5-6-7-8-9-10-11-22-17-16(21)15(20)14(19)13(12-18)23-17/h13-21H,2-12H2,1H3/t13-,14-,15+,16-,17-/m1/s1
4.3 InChlKey
ULDAPNVYSDTSFM-NQNKBUKLSA-N
4.4 Canonical SMILES
CCCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
4.5 lsomeric SMILES
CCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
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
