3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
2.9260 -0.5825 0.5658 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3373 1.5321 -0.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9202 -3.1698 -0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5962 3.7668 0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8620 -0.7431 -2.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8458 1.2738 0.5497 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4087 1.8192 0.5938 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8344 0.4719 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0269 2.4903 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3159 2.6787 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6072 -0.7016 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5157 0.3862 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0236 -1.9273 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1072 -0.8241 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8044 -1.7185 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6431 3.8363 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3350 -1.9829 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9332 2.7433 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6100 -1.1268 0.2429 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5184 -0.8817 -0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8265 -3.1392 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1313 -3.0349 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7922 -1.3813 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5560 -1.8295 1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5729 0.0760 0.2814 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2344 4.5143 -1.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3164 -2.4618 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6604 -0.0839 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1876 1.6873 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2744 2.6265 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8025 1.8416 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6458 3.6915 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0112 2.2380 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4253 3.7039 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 4.5282 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0919 -1.1924 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3803 -4.1020 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7432 -3.9334 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5513 -2.1609 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -1.2519 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3027 -0.4320 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0608 -0.8870 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8609 -2.0278 2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3069 -2.6271 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0444 0.2039 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 3.8976 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4657 4.6980 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6764 5.4773 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5937 -3.2766 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9029 -2.4230 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 -2.7273 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7469 -3.0129 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3361 -0.9125 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2212 -0.2465 2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2614 0.8295 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4759 2.0139 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 17 1 0 0 0 0
3 52 1 0 0 0 0
4 18 2 0 0 0 0
5 20 2 0 0 0 0
6 25 1 0 0 0 0
6 56 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 16 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 18 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
12 14 2 0 0 0 0
13 17 2 0 0 0 0
13 21 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 26 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
19 20 1 0 0 0 0
19 25 1 0 0 0 0
19 27 1 0 0 0 0
19 36 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 28 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydropyrano[2,3-f]chromen-8-one
4.2 InChl
InChI=1S/C22H28O6/c1-6-7-13-10-15(24)27-21-16(13)20-14(8-9-22(4,5)28-20)19(26)17(21)18(25)11(2)12(3)23/h8-9,11-13,23,26H,6-7,10H2,1-5H3
4.3 InChlKey
QVXVUACNNIWBIU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1CC(=O)OC2=C(C(=C3C=CC(OC3=C12)(C)C)O)C(=O)C(C)C(C)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 滇南红厚壳 |
S Yunnan Beautyleaf |
Calophyllum polyanthum |
7. 相关靶点
8. 相关疾病
