3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
3.3975 -0.0079 -1.4787 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8680 1.2934 2.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3005 -0.1380 -1.5317 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1400 -0.8804 -0.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7841 2.4975 -0.6216 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6256 2.9345 0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5943 0.8586 1.7863 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1421 -3.0484 1.0576 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8225 -0.1674 -0.1750 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4468 1.1622 -0.6403 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6124 -1.1019 0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8592 1.5423 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1194 -0.7227 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3229 -0.3182 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4036 0.7717 0.9249 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5967 2.2883 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4503 -2.5653 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0731 -1.0090 2.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8746 -1.1957 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6440 -1.3943 -1.3863 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0787 -2.3074 -2.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1489 0.1381 -0.4176 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8042 1.4994 -0.6511 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8461 1.8067 0.4246 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0095 -0.6759 0.8120 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7944 0.6254 0.6300 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9345 -1.8855 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9015 2.6165 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5048 1.3704 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6095 -1.0861 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6032 -1.2516 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9522 -0.7587 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8354 0.6596 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4887 0.9202 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7849 1.9416 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1971 2.9846 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1627 2.8442 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0951 -3.2308 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7285 -2.6788 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4248 -2.9269 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7733 -1.4382 2.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8543 0.0215 2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1366 -1.5660 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1646 -0.7104 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3670 -2.1712 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9178 -1.8894 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1052 2.2351 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8292 -1.8661 -3.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6014 -3.2895 -2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1649 -2.4467 -2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5318 0.1620 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2579 1.5405 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3637 2.0894 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4015 -0.6453 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4742 0.5451 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5170 -2.0001 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6160 -1.8078 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3603 2.4701 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0539 2.7203 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 0.9179 2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7500 -3.8056 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 15 1 0 0 0 0
2 47 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 58 1 0 0 0 0
6 24 1 0 0 0 0
6 59 1 0 0 0 0
7 26 1 0 0 0 0
7 60 1 0 0 0 0
8 27 1 0 0 0 0
8 61 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]butan-2-yl]oxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C19H34O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h10-16,20-24H,5-9H2,1-4H3/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1
4.3 InChlKey
HIPZPDCUYJVSFO-CRILMGLFSA-N
4.4 Canonical SMILES
C[C@@H](CC[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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
