3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-3.6191 0.5393 -0.6942 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3604 0.3381 -0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 -3.5910 -0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8398 1.1551 1.8658 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6927 -0.2878 -1.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4350 -0.1162 -0.2201 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0983 0.5972 -0.5745 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4223 0.5408 0.7281 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1184 2.1253 -0.1676 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5028 -1.6274 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2071 1.9042 1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0864 -0.1131 0.2275 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7480 2.3363 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8458 0.4586 -2.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0217 -1.6031 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2058 -2.2461 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7723 3.0716 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9199 -2.6313 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2353 -3.8192 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3438 -2.4842 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1407 0.9592 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4304 1.3746 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7080 1.1134 -1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3104 2.0054 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0947 -0.0655 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0794 2.4717 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7545 -1.8523 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2902 -2.0599 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5297 1.9174 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8441 2.6273 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0595 0.1255 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 3.3930 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1778 1.7871 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7034 0.8104 -2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6791 -0.5826 -2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0367 1.0284 -2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7938 2.7805 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1912 3.1126 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8074 4.0944 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5167 -4.8595 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 -2.1989 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7549 -3.4264 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4828 -1.7336 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9449 1.5886 -2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6863 1.5001 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2663 2.3426 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1174 2.2063 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8526 -0.4161 -2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 21 2 0 0 0 0
5 23 1 0 0 0 0
5 48 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 26 1 0 0 0 0
10 16 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 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 16 2 0 0 0 0
15 18 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 40 1 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
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,8S,9S,10S,13R)-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl] 2-(hydroxymethyl)prop-2-enoate
4.2 InChl
InChI=1S/C19H24O5/c1-10(8-20)17(21)23-16-15-11(2)9-22-13(15)7-19-14(24-19)6-5-12(3)18(16,19)4/h9,12,14,16,20H,1,5-8H2,2-4H3/t12-,14+,16+,18-,19+/m0/s1
4.3 InChlKey
UPUKQPOFEXFCFD-WLWWONNKSA-N
4.4 Canonical SMILES
C[C@H]1CC[C@@H]2[C@]3([C@@]1([C@@H](C4=C(C3)OC=C4C)OC(=O)C(=C)CO)C)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
