3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-4.6337 -0.2325 -0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2936 2.1583 -0.6446 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7365 -2.3070 0.2819 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7722 1.8606 0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7381 -0.6225 1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 3.4556 1.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1962 -4.2251 -0.8711 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4617 1.5319 -1.9818 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5052 -2.0154 -0.3288 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0607 0.9820 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8877 -1.3737 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7166 2.1330 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1455 -2.5567 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0830 2.6076 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4856 -2.7762 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6436 2.1754 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1944 -1.9959 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6770 1.9759 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5336 -3.4366 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1162 3.0423 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1577 -1.7311 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6801 1.7624 -1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8668 -3.0458 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2426 2.8274 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1746 -1.3436 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0272 1.1516 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9710 0.1204 1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5147 2.8154 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8881 -3.2112 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0605 1.8504 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6162 -1.5772 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5395 1.1001 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1412 0.9461 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9652 -1.5658 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5278 -1.1854 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0620 3.0930 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1848 1.9820 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3717 -2.6533 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4062 -3.4785 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3935 1.6286 -2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3101 -4.2521 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 3.5384 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9175 -1.1964 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8324 1.8706 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2144 0.6546 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8341 -0.5535 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9579 0.6291 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9639 1.2495 -2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6345 -3.5697 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9649 3.1682 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3826 -0.5187 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 26 1 0 0 0 0
4 30 1 0 0 0 0
5 27 1 0 0 0 0
5 31 1 0 0 0 0
6 28 2 0 0 0 0
7 29 2 0 0 0 0
8 30 2 0 0 0 0
9 31 2 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
14 28 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
15 29 1 0 0 0 0
16 22 2 0 0 0 0
16 24 1 0 0 0 0
16 30 1 0 0 0 0
17 23 2 0 0 0 0
17 25 1 0 0 0 0
17 31 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
20 42 1 0 0 0 0
21 25 2 0 0 0 0
21 43 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,6,13,16,19-pentaoxatricyclo[19.2.2.28,11]heptacosa-1(24),8,10,21(25),22,26-hexaene-2,7,12,20-tetrone
4.2 InChl
InChI=1S/C22H20O9/c23-19-15-1-5-17(6-2-15)21(25)30-13-14-31-22(26)18-7-3-16(4-8-18)20(24)29-12-10-27-9-11-28-19/h1-8H,9-14H2
4.3 InChlKey
XQRMWPQRQZCZHJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCO1
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
