3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-0.2606 -0.3631 -0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8619 0.6417 1.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 2.1586 -0.9222 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9669 -1.9950 -0.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7957 1.9424 -1.4809 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9660 -2.0879 1.1536 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1812 0.4388 0.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5457 -2.8054 -0.1566 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1512 -2.0564 -1.1193 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6584 0.0299 0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1583 3.3580 0.9351 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0189 0.0013 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7251 0.9320 -0.8418 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8353 -1.2615 0.4223 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1528 1.2653 -0.3970 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2211 -0.8883 0.9474 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9727 0.0230 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2038 -0.5718 0.6828 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2287 -1.6308 0.2687 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1261 -1.1038 -0.8509 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7480 0.2353 -0.4445 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6553 1.2141 0.0050 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2302 2.5234 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8831 0.5659 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7136 0.5027 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3238 -1.9285 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1305 1.9775 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1261 -0.4025 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2804 -0.5260 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6930 -0.9531 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8443 -1.9171 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5513 -0.9825 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3329 0.6475 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 1.4448 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8658 2.3683 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8107 3.0421 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4611 2.7361 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5253 -2.7691 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7040 2.1446 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8496 -1.8304 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9415 0.9395 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9704 -2.5607 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7161 -2.8961 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1433 -0.1572 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6476 2.8783 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 37 1 0 0 0 0
4 14 1 0 0 0 0
4 38 1 0 0 0 0
5 15 1 0 0 0 0
5 39 1 0 0 0 0
6 16 1 0 0 0 0
6 40 1 0 0 0 0
7 17 1 0 0 0 0
7 41 1 0 0 0 0
8 19 1 0 0 0 0
8 42 1 0 0 0 0
9 20 1 0 0 0 0
9 43 1 0 0 0 0
10 21 1 0 0 0 0
10 44 1 0 0 0 0
11 23 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4R,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
4.2 InChl
InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8+,9+,10-,11?,12-/m1/s1
4.3 InChlKey
VCWMRQDBPZKXKG-ZNVDUFQESA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)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
