3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
0.0893 3.0352 -0.5894 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7087 0.8106 0.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0236 -1.1233 -0.2865 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 -0.8945 -0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4941 -0.4243 -0.4049 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -2.1081 -2.2887 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1433 -2.6922 0.1596 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0085 2.3102 -1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1618 0.8495 -0.9621 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1908 0.1325 -0.9419 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2486 1.0002 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0405 2.3802 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5290 2.4094 -2.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3453 3.0629 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4850 0.4848 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0117 3.1934 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4652 1.2869 0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2180 2.6495 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8833 0.1367 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 -2.1662 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7177 0.6838 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9326 -1.4961 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9361 -0.6207 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3211 0.1782 1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4764 -3.4068 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3990 -0.3789 2.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5164 0.7517 2.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7226 -3.8787 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6910 -3.9864 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4458 1.3467 1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9157 -3.5262 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8124 0.3246 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5377 -0.0268 -1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4693 3.4577 -3.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4787 2.0042 -3.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2073 1.8833 -3.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2424 4.0964 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1312 2.5752 -1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 3.1333 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8371 4.2606 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9587 3.3025 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4715 1.3106 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8693 -1.0743 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4658 0.1921 3.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1595 -1.4229 2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8519 -0.3464 3.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8672 0.7980 3.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5613 -4.0541 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5184 -4.8156 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0246 -3.1337 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8236 -4.8860 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3054 0.6866 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8189 2.3049 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9848 1.5499 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7931 -2.6211 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2544 -4.3186 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7159 -3.3409 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 10 1 0 0 0 0
3 20 1 0 0 0 0
4 15 1 0 0 0 0
4 22 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
18 41 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
25 29 2 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 30 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(9S,10S)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21-/m0/s1
4.3 InChlKey
PNTWXEIQXBRCPS-UWOGZXHISA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C\C)/C
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
