3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-3.7169 -0.0170 -1.1217 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0215 0.4938 1.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6228 -0.3368 0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4836 -0.5472 2.0460 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7816 -1.4607 -2.4751 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0942 2.5954 -0.2624 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4259 -2.1910 0.5876 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6157 2.7470 0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1354 -2.3428 0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5414 -0.0894 -0.7236 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4696 -3.2076 1.2155 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0511 3.6129 -0.8873 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3146 -0.8224 -0.1860 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3152 -0.0858 0.7056 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0114 -0.5806 -1.6643 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8737 -0.3359 0.2597 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5379 -0.8261 -1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0563 0.2338 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6834 0.4210 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4637 0.1707 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 -0.8966 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3860 1.4426 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9786 1.5546 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0255 -0.8047 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1717 1.3010 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1340 -1.0381 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0539 -2.1921 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4985 -1.1502 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4661 2.5966 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5453 1.2090 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2032 -0.0167 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2585 3.2908 1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7777 -2.8871 -1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4187 0.1595 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3225 -1.8973 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5365 0.9890 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2811 0.4476 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6190 -1.3896 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2711 -1.8836 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3177 -0.5735 -2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5761 -1.6794 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7780 -0.4920 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8254 -0.0881 2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7174 -1.3160 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1124 2.0807 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1965 4.3812 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7744 2.9738 2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3158 3.0113 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3029 -2.5590 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7019 -3.9770 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8384 -2.6212 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2471 -0.5632 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2832 1.1787 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4477 0.0510 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 22 1 0 0 0 0
6 29 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 23 1 0 0 0 0
8 32 1 0 0 0 0
9 28 1 0 0 0 0
9 33 1 0 0 0 0
10 31 1 0 0 0 0
10 34 1 0 0 0 0
11 27 2 0 0 0 0
12 29 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 26 2 0 0 0 0
21 24 2 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
24 41 1 0 0 0 0
25 29 1 0 0 0 0
25 30 2 0 0 0 0
26 28 1 0 0 0 0
28 31 2 0 0 0 0
30 31 1 0 0 0 0
30 45 1 0 0 0 0
32 46 1 0 0 0 0
32 47 1 0 0 0 0
32 48 1 0 0 0 0
33 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7,14-trimethoxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
4.2 InChl
InChI=1S/C22H20O12/c1-28-10-4-7-12-13-8(21(27)33-18(12)16(10)29-2)5-11(17(30-3)19(13)34-20(7)26)32-22-15(25)14(24)9(23)6-31-22/h4-5,9,14-15,22-25H,6H2,1-3H3/t9-,14+,15-,22+/m1/s1
4.3 InChlKey
QXQRDKINPINYFD-SCBIHCBJSA-N
4.4 Canonical SMILES
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)OC5C(C(C(CO5)O)O)O)C(=O)O2)OC
4.5 lsomeric SMILES
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C(=O)O2)OC
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
