3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-0.0015 -3.0193 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7098 -0.4727 -0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4802 0.4939 1.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1105 1.3459 -0.4208 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5522 0.9934 -1.9298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7004 2.4622 0.8603 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1636 3.3708 -0.6126 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2752 -2.4223 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4626 -1.0916 -0.4527 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3367 -0.0977 -0.1650 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9939 -0.7909 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0800 -2.1850 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3221 -3.4443 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4100 -2.3046 1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1893 -0.0652 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3249 -2.8230 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4355 -0.6883 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4984 -2.0789 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 0.6966 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6311 0.1272 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4663 1.4209 1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2383 2.1488 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5378 1.4571 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8426 1.5680 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1973 0.9776 2.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1898 2.5552 0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1680 1.4075 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8526 0.4589 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4338 -1.3311 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3539 0.6997 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3431 -3.1157 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1633 -4.4213 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2358 -3.6089 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3582 -1.8415 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5897 -1.7326 2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3568 -3.2948 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3880 -3.9068 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4527 -2.5980 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5983 -0.3613 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4270 2.0698 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5801 1.1759 3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4443 -0.0855 2.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1342 1.5359 2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9200 3.2511 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4407 3.1439 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6981 2.0342 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8359 2.0331 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4817 1.0215 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1722 -0.1591 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4997 -0.2129 -0.5069 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 21 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 21 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 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 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 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
20 23 2 0 0 0 0
20 39 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 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 28 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
4. 国际命名与标识
4.1 IUPAC Name
[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1
4.3 InChlKey
XGPBRZDOJDLKOT-YRCPKEQFSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)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
