3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
-1.5992 0.7213 0.1941 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1055 -1.0678 0.0845 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8071 -1.8127 0.5881 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2366 0.9433 -0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2602 -2.8016 -0.5148 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8140 3.4312 -0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8526 -1.0297 -0.1305 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0018 0.4247 0.3164 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4455 -1.5546 0.1547 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8488 1.2780 -0.2177 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3773 -0.5808 -0.3426 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9121 2.7074 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9492 -0.2150 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2702 -0.7785 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4540 0.0844 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7796 -0.5137 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0004 0.3250 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3183 -0.2333 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4889 0.6723 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1012 -1.1429 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0368 0.4721 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3233 -1.7461 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8657 1.3213 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3761 -0.5406 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8338 3.2114 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8386 2.7345 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 -0.1594 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8127 0.7943 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2389 -0.8581 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3912 -1.8036 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6002 -1.7471 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2106 0.9176 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3406 1.0968 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4669 0.1732 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3539 -3.1008 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7531 -0.6194 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8933 -1.5237 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0546 0.3964 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8629 1.3464 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0014 2.9717 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4936 -1.2332 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2601 -0.3371 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3568 1.6701 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5916 0.7763 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4217 0.2545 0.3954 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 31 1 0 0 0 0
4 8 1 0 0 0 0
4 32 1 0 0 0 0
5 9 1 0 0 0 0
5 35 1 0 0 0 0
6 12 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
17 39 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 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-heptoxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1
4.3 InChlKey
NIDYWHLDTIVRJT-UJPOAAIJSA-N
4.4 Canonical SMILES
CCCCCCCOC1C(C(C(C(O1)CO)O)O)O
4.5 lsomeric SMILES
CCCCCCCO[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
