3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
2.0681 -1.6572 -0.8659 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2545 -0.3102 0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3094 0.0642 1.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3710 -4.2810 1.3323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2295 -5.6021 -0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 -1.3452 -1.9027 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9507 -3.7057 -0.6658 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8507 2.0383 -0.8166 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1079 3.9326 0.3308 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1413 2.7997 1.8540 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5058 -0.9631 -0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6139 0.8232 -2.5052 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0121 2.7734 -0.2908 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6649 0.6600 1.6537 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7984 -2.2149 0.2281 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7097 -3.7424 0.1904 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2514 -4.2012 0.1876 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4397 -3.4587 -0.8738 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5344 1.6582 -0.4194 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5803 0.1992 0.0397 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0289 2.5633 0.7087 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8009 2.3358 2.0104 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6744 -1.9500 -0.7989 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2401 -1.7299 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7867 0.8392 2.3531 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6199 0.5055 3.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4617 -0.0717 -1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7480 0.1444 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3560 1.0165 -2.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2143 1.4446 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1107 2.3176 -1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3968 2.5363 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5757 1.6490 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3712 0.4203 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7800 -0.7602 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7570 0.4832 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3843 1.9889 -2.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0935 -0.1147 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7338 1.1405 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4067 -0.0553 1.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0470 1.1999 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3834 0.6021 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9395 0.0276 2.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3820 -1.8179 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 -4.1335 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 -4.0801 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6813 -3.8351 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8891 1.7785 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1338 -0.3774 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9690 2.3386 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3500 2.9267 2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2647 -1.5529 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6666 -2.0668 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8452 -2.1242 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7554 0.5174 2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5135 -0.5565 3.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3052 1.0962 4.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6877 0.6719 3.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9343 -3.9284 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6075 -5.7408 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1890 -3.3672 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1046 1.4783 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7655 4.4620 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5503 2.8258 2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4702 3.2082 -2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7420 3.5566 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2599 -1.7193 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9249 2.5923 -3.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5852 2.5718 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3506 1.6487 -3.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3447 -0.6268 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4908 1.6081 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5988 -0.5395 2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8039 1.7123 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7661 -1.0528 2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3877 0.4998 3.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0049 0.1711 3.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 59 1 0 0 0 0
5 17 1 0 0 0 0
5 60 1 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
7 18 1 0 0 0 0
7 61 1 0 0 0 0
8 19 1 0 0 0 0
8 62 1 0 0 0 0
9 21 1 0 0 0 0
9 63 1 0 0 0 0
10 22 1 0 0 0 0
10 64 1 0 0 0 0
11 28 1 0 0 0 0
11 35 1 0 0 0 0
12 29 1 0 0 0 0
12 37 1 0 0 0 0
13 33 2 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 32 2 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 67 1 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
38 40 1 0 0 0 0
38 71 1 0 0 0 0
39 41 2 0 0 0 0
39 72 1 0 0 0 0
40 42 2 0 0 0 0
40 73 1 0 0 0 0
41 42 1 0 0 0 0
41 74 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
43 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C29H34O14/c1-12-19(30)22(33)24(35)28(41-12)40-11-18-21(32)23(34)25(36)29(42-18)43-27-17(38-3)9-8-15-20(31)16(10-39-26(15)27)13-4-6-14(37-2)7-5-13/h4-10,12,18-19,21-25,28-30,32-36H,11H2,1-3H3/t12-,18+,19+,21+,22+,23-,24+,25+,28+,29-/m0/s1
4.3 InChlKey
IINLGCQHDLRLAW-IXLXFEFISA-N
4.4 Canonical 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=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)OC)OC)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
