3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-3.8407 -1.5314 -1.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2213 1.1602 -0.6681 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7172 0.9307 1.8436 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1432 -0.8290 0.5784 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1385 -3.0689 -0.8059 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6075 0.6716 -0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3548 -2.1679 1.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7933 -1.8611 0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2606 0.9260 -0.5034 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8322 3.2653 -1.3278 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4969 -1.1037 -0.8087 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4638 -0.2200 -1.5086 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2379 -0.5553 0.5732 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4150 0.4290 0.8136 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8264 0.9128 -0.5981 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8814 0.1642 0.6439 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4875 -1.8941 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0437 1.5448 1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7965 1.6936 2.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4417 -0.2398 0.6385 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4734 -1.3646 0.5553 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8948 -0.8096 0.4617 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8821 1.3168 -0.4286 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9942 0.2803 -0.6056 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8893 2.3500 -1.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3809 -0.0012 -2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2709 -1.3630 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2518 -0.1221 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2877 1.8222 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7822 0.8430 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5779 -1.3207 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8650 -2.2242 -2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8258 2.2137 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4242 1.4330 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5201 2.4394 2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5536 0.2887 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9523 -3.5883 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2635 -2.0189 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2299 -0.4330 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9918 1.8509 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9359 -0.1877 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7267 1.8827 -2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8236 2.9166 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5421 -1.6056 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6830 -1.4740 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4040 1.4312 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0038 2.7566 -1.2975 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 15 1 0 0 0 0
2 34 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 17 1 0 0 0 0
5 37 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
7 21 1 0 0 0 0
7 44 1 0 0 0 0
8 22 1 0 0 0 0
8 45 1 0 0 0 0
9 24 1 0 0 0 0
9 46 1 0 0 0 0
10 25 1 0 0 0 0
10 47 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1
4.3 InChlKey
LHDWRKICQLTVDL-PZYDOOQISA-N
4.4 Canonical SMILES
C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)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
