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
-0.6992 -3.1485 -0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5407 -1.3266 -0.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6557 0.1091 1.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7020 1.6074 -0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6883 0.1976 -2.0331 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0216 2.3110 0.9136 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2395 3.8314 -0.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6935 -2.8864 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1717 -1.6174 -0.5613 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3302 -0.3907 -0.2074 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1297 -0.7407 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5475 -2.0752 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 -4.1153 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9038 -2.8514 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1174 0.2553 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 -2.3920 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4785 -0.0470 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8735 -1.3831 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0472 -0.2332 -0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4450 1.0364 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0265 1.2262 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6056 2.6621 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0350 2.3061 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1281 0.3259 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8014 0.9346 2.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5045 1.6171 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6244 2.0470 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9003 2.7404 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0498 -1.8095 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5145 0.4018 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2858 -4.2209 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5220 -4.0500 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0699 -5.0393 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2619 -2.1124 2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6281 -3.8135 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9452 -2.6400 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2326 -3.4300 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9259 -1.6553 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5026 0.7969 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7523 3.1178 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6214 -0.3909 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1256 0.9520 3.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2994 -0.0357 2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5724 1.6991 2.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4292 2.5090 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0570 1.2080 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2599 2.7760 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9507 2.4787 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5950 3.0656 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6936 3.5955 -0.2147 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 2 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 45 1 0 0 0 0
27 46 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] 3-methylbut-2-enoate
4.2 InChl
InChI=1S/C21H22O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1
4.3 InChlKey
FNVCLGWRMXTDSM-WOJBJXKFSA-N
4.4 Canonical SMILES
CC(=CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)C
4.5 lsomeric SMILES
CC(=CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)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
