3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 53 0 1 0 0 0 0 0999 V2000
0.9509 -0.7593 0.6957 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5071 0.3615 -1.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4059 -2.3501 -1.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3497 -3.5139 1.4215 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2458 -1.3400 -2.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9322 -1.5080 3.1590 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1493 -0.4534 -2.1911 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0341 -2.3315 -0.6594 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9451 -2.2655 0.8659 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3727 -1.1145 -1.3048 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4891 -1.9633 1.3107 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0175 -0.8612 -0.7247 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8121 0.6659 -0.7796 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5829 -1.7723 2.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9948 2.1906 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8337 -0.0298 -1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9476 2.9139 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2822 0.2280 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0109 2.5247 1.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9660 2.0367 2.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3021 1.8492 1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3758 1.6891 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6025 1.5059 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6755 1.3450 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9029 1.1597 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9775 0.9962 -1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2867 0.7961 -1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5947 -3.2626 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6351 -1.5025 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0027 -0.2269 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1686 -2.7796 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6938 -1.6773 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 0.2830 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0198 -0.9194 3.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2583 -2.6685 3.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9896 2.4439 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9273 2.5974 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6642 -1.1128 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6772 0.2821 -2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8304 -1.5440 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7397 -4.1987 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3199 -2.1203 -2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9599 2.7742 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1481 3.9915 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5322 1.2904 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4791 -0.1325 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9671 -1.3789 4.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9578 2.6584 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0598 -0.2706 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0783 1.7767 3.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3578 1.3432 -2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0867 1.1493 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4611 -0.2639 -1.8787 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 13 1 0 0 0 0
3 8 1 0 0 0 0
3 40 1 0 0 0 0
4 9 1 0 0 0 0
4 41 1 0 0 0 0
5 10 1 0 0 0 0
5 42 1 0 0 0 0
6 14 1 0 0 0 0
6 47 1 0 0 0 0
7 18 1 0 0 0 0
7 49 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 2 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
21 22 3 0 0 0 0
22 23 1 0 0 0 0
23 24 3 0 0 0 0
24 25 1 0 0 0 0
25 26 3 0 0 0 0
26 27 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(Z,3R)-1-hydroxytetradec-6-en-8,10,12-triyn-3-yl]oxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C20H26O7/c1-2-3-4-5-6-7-8-9-10-11-15(12-13-21)26-20-19(25)18(24)17(23)16(14-22)27-20/h8-9,15-25H,10-14H2,1H3/b9-8-/t15-,16+,17+,18-,19+,20+/m1/s1
4.3 InChlKey
BBDICNGPTGOCAK-GWPJTEIVSA-N
4.4 Canonical SMILES
CC#CC#CC#C/C=C\CC[C@H](CCO)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
