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
-0.5077 2.7595 1.1181 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5868 1.9205 -1.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8682 -0.9620 0.5508 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0062 -1.0693 -0.5197 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1264 0.1440 -2.8677 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7177 -1.4151 -0.7436 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2441 -2.8479 -1.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7556 2.0631 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7272 1.1423 -0.2996 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5560 0.1583 -0.2705 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6927 0.8073 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6425 2.0466 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8163 3.1659 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0775 1.2997 2.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9474 0.1905 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8161 2.6532 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1221 0.7782 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0511 2.0216 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5636 1.2096 -2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9830 -1.6671 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3851 0.0818 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2005 -1.7565 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4210 -1.1061 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7301 1.9342 -3.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1818 -2.8013 1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9783 -2.5525 2.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5903 -3.9622 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7625 -4.2365 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7207 0.6945 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 -0.2366 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5822 3.8163 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8158 2.7441 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8433 3.8204 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1591 1.9936 3.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0208 0.7504 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 0.5977 2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7736 3.6217 1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9470 2.5111 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2962 0.5426 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3610 -1.6293 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2944 2.0342 -3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1643 2.9162 -3.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 1.3608 -4.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0829 -3.4619 3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4895 -1.7936 3.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9823 -2.1999 2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7045 -4.8070 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2414 -4.5491 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6543 -3.3812 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2128 -5.0538 -0.9714 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 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 21 1 0 0 0 0
18 38 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 39 1 0 0 0 0
22 23 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 27 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 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
[(9S,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)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
LYUZYPKZQDYMEE-JZWAJAMXSA-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
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
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
