3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
1.4495 -1.1697 0.4616 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4025 -2.5700 0.2787 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 -1.4948 0.3655 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3425 -4.7311 -0.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1517 -4.2394 0.0859 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1421 0.4324 0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8771 -1.5110 -0.7569 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3868 -0.4472 1.9477 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4454 1.4254 -0.1101 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7178 -0.3343 -2.3406 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3118 0.9941 2.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2798 2.0813 -1.8758 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8998 -2.3841 -0.0522 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8647 -3.5439 0.2052 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2413 -3.2467 -0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7363 -1.8613 0.0262 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2432 -0.2866 1.1070 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5625 -1.6485 0.9822 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6735 0.2366 -0.2644 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5017 -0.8079 -1.0136 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6604 -0.7976 -0.1925 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7569 -2.1498 -1.0427 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4453 -2.6059 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6063 -3.2622 -1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3125 1.5149 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3932 1.7926 1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3869 2.3414 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 2.8972 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5420 3.4460 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6227 3.7239 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2806 4.9046 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3451 1.3484 3.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5704 2.6777 -1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5824 4.5857 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7842 4.6900 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7149 -2.2552 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9610 -3.7294 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2249 -3.3454 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0616 -1.8678 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5839 0.4470 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4330 -2.0585 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7914 0.5064 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4844 -0.9144 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4736 -0.6533 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8447 -2.0664 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2975 -2.6837 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9166 -3.5249 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8861 -3.0351 -2.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5190 -3.4210 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0570 -4.2100 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2393 -4.5718 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2016 -4.1652 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6077 -1.4939 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0703 -0.7216 2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9123 2.0547 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8532 -0.2640 -2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1867 3.1613 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6033 4.0853 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2218 5.7020 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4614 5.3315 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4159 0.6046 4.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6748 1.2925 2.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5663 2.3219 3.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1665 2.3733 -2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0733 2.3348 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4896 3.7693 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5333 4.2659 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6840 4.4520 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8915 5.0098 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 14 1 0 0 0 0
4 51 1 0 0 0 0
5 15 1 0 0 0 0
5 52 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 16 1 0 0 0 0
7 53 1 0 0 0 0
8 17 1 0 0 0 0
8 54 1 0 0 0 0
9 19 1 0 0 0 0
9 55 1 0 0 0 0
10 20 1 0 0 0 0
10 56 1 0 0 0 0
11 26 1 0 0 0 0
11 32 1 0 0 0 0
12 27 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
16 21 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
31 34 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 35 2 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-(2,6-dimethoxy-4-prop-2-enylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C23H34O12/c1-5-6-11-7-12(30-3)21(13(8-11)31-4)35-23-20(29)18(27)16(25)14(34-23)9-32-22-19(28)17(26)15(24)10(2)33-22/h5,7-8,10,14-20,22-29H,1,6,9H2,2-4H3/t10-,14+,15-,16+,17+,18-,19+,20+,22+,23-/m0/s1
4.3 InChlKey
ALGDJCMDOIVQMZ-MAYVRUKNSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3OC)CC=C)OC)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3OC)CC=C)OC)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
