3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
-2.5090 -3.0422 -0.7303 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6274 -0.2339 2.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6208 1.5599 1.6824 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1517 0.1099 1.0462 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2478 3.5849 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3525 -1.8691 0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0949 4.0417 -0.6516 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5381 -4.2647 0.3477 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2655 -3.4651 -1.8939 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1318 -2.6055 -0.8628 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8944 -1.3950 1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8891 0.8503 1.3050 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5616 1.2724 0.6481 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9891 0.4680 0.2926 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7182 2.5010 -0.2644 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6559 -0.6733 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3915 2.9352 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2880 1.9254 -1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6268 1.5262 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9426 0.2640 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2389 -0.1704 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3698 0.6282 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3363 -1.3804 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5981 0.2169 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5646 -1.7915 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6954 -0.9929 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2567 1.6587 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1466 0.4203 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2641 1.3518 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4064 2.3046 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5212 -0.8821 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8185 -0.3912 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4778 -0.5070 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4140 2.4037 -2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3667 1.0629 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2473 1.7026 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8659 -0.0775 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6698 3.7244 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3378 2.3378 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1947 -0.5168 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3468 1.5668 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4648 -2.0148 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0684 -5.0852 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4770 0.8406 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6273 -2.7362 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7783 -2.2530 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
1 9 2 0 0 0 0
1 10 2 0 0 0 0
2 12 1 0 0 0 0
2 33 1 0 0 0 0
3 13 1 0 0 0 0
3 36 1 0 0 0 0
4 14 1 0 0 0 0
4 37 1 0 0 0 0
5 15 1 0 0 0 0
5 38 1 0 0 0 0
6 16 1 0 0 0 0
7 17 2 0 0 0 0
8 43 1 0 0 0 0
11 26 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E,2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-9-(4-hydroxyphenyl)-6-oxonon-8-enyl] hydrogen sulfate
4.2 InChl
InChI=1S/C15H20O10S/c16-10-6-4-9(5-7-10)2-1-3-11(17)13(19)15(21)14(20)12(18)8-25-26(22,23)24/h1-2,4-7,12-16,18-21H,3,8H2,(H,22,23,24)/b2-1+/t12-,13+,14-,15-/m1/s1
4.3 InChlKey
BQCKCOHTPNNXAH-SRNWTRKMSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1/C=C/CC(=O)[C@@H]([C@H]([C@@H]([C@@H](COS(=O)(=O)O)O)O)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
