3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
-4.2882 -0.1027 1.2744 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5562 -0.5469 -0.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1073 3.5718 -0.6009 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3746 1.7720 -1.0955 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6794 2.0974 -0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4856 -1.7452 1.2415 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5047 -3.3514 -0.5984 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0570 2.1454 -0.5292 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4120 1.6124 -0.0563 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9589 1.7628 0.4623 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3262 0.1274 0.3167 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9929 0.2724 0.8011 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6308 -0.3715 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9156 -1.7324 0.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4102 -1.4787 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1832 -2.8620 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3031 -1.1288 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7376 -0.8794 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9096 -0.6745 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2483 -0.4396 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4193 -0.2340 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7583 0.0008 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9295 0.2059 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2687 0.4402 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4405 0.6448 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8678 0.8938 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8176 1.7924 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7581 2.2011 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0983 2.3475 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1205 -0.4853 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3068 0.1415 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4719 -0.2537 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8499 0.1593 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3395 -2.0283 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3361 3.9124 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0775 1.2528 -1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0131 1.8414 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0584 -2.3672 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2505 -0.6586 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1145 -2.5161 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4967 -3.6998 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1563 -0.2405 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1925 -1.9447 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3240 -2.0412 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6452 -4.0678 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0634 1.2607 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2334 1.6427 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4466 -0.0232 0.5023 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 12 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 35 1 0 0 0 0
4 9 1 0 0 0 0
4 36 1 0 0 0 0
5 10 1 0 0 0 0
5 37 1 0 0 0 0
6 13 1 0 0 0 0
6 44 1 0 0 0 0
7 16 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 3 0 0 0 0
19 20 1 0 0 0 0
20 21 3 0 0 0 0
21 22 1 0 0 0 0
22 23 3 0 0 0 0
23 24 1 0 0 0 0
24 25 3 0 0 0 0
25 26 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R)-1-hydroxytrideca-5,7,9,11-tetrayn-2-yl]oxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C19H22O7/c1-2-3-4-5-6-7-8-9-10-11-14(12-20)25-19-18(24)17(23)16(22)15(13-21)26-19/h14-24H,10-13H2,1H3/t14-,15+,16+,17-,18+,19-/m1/s1
4.3 InChlKey
LIVZHGSTYIVZNV-BPCAWRKVSA-N
4.4 Canonical SMILES
CC#CC#CC#CC#CCC[C@H](CO)O[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O
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
