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
2.0233 0.3866 0.8360 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3890 2.9590 -0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2588 0.1589 0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1813 0.3811 0.1953 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7889 -2.6020 -1.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4070 -3.9013 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6942 2.4516 1.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4125 1.6580 0.5667 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2511 2.2737 -0.5667 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0477 1.4480 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9302 0.0253 -0.2127 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7156 1.0438 -1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8849 0.3602 0.8096 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3072 -1.0801 0.7781 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1264 -1.5427 -0.6176 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4395 2.4611 1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7147 -1.4247 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5332 -2.0753 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2972 -2.1271 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9723 -2.1893 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5926 -2.9970 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8609 -2.3196 2.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8167 1.5825 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7010 1.6882 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7786 0.5628 -1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4085 2.8184 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6877 2.9801 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0681 1.2375 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5265 2.4321 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9253 0.7192 -2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6284 1.2244 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0167 0.6364 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5226 -1.1481 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0110 -0.7779 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8344 1.9751 2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4536 2.5201 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0615 3.4778 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5758 -3.1204 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9038 3.2799 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5532 1.0759 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5950 -2.3427 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5508 -1.6371 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7600 -3.1770 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6212 -1.6699 3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5687 -3.1219 2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7941 0.3673 -2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1335 -0.3515 -1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4664 0.7858 -2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0708 2.9560 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3560 3.6365 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 39 1 0 0 0 0
3 11 1 0 0 0 0
3 40 1 0 0 0 0
4 13 1 0 0 0 0
4 23 1 0 0 0 0
5 15 1 0 0 0 0
5 21 1 0 0 0 0
6 21 2 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2Z,4R,8R,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylprop-2-enoate
4.2 InChl
InChI=1S/C19H24O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,12-15,20,23H,1,4,7-8H2,2-3,5H3/b10-6-/t12-,13-,14+,15+,18-,19-/m1/s1
4.3 InChlKey
PKPVGZROZJWCTE-GIKWLFIVSA-N
4.4 Canonical SMILES
C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](C[C@]1(O3)O)O)C)OC(=O)C(=C)C)C(=C)C(=O)O2
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
7. 相关靶点
8. 相关疾病
