3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
2.5205 -0.0931 -0.6645 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4148 -1.1599 0.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1106 -2.7458 0.3942 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3071 -1.2038 -0.9832 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6879 2.9586 -0.1721 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7902 -0.1502 0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8594 3.2184 0.5022 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8684 -1.6834 -1.5946 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2632 -1.0646 1.5717 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1574 -0.5611 0.5317 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2324 -1.5846 1.2303 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7084 1.3123 -0.8040 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4815 0.6897 1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7364 1.7096 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7965 -1.0718 1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1356 -0.7584 0.2898 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4273 2.0930 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8409 -2.0553 2.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2423 1.5614 -2.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 0.6813 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1686 1.8388 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8095 1.0753 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8793 2.5176 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9838 0.3474 1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6694 -1.6434 -1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0586 -2.0799 -3.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9082 -0.8430 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6568 -1.3051 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6293 1.0224 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3444 0.5738 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6335 2.7393 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7603 1.6032 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2808 -1.8627 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8130 -0.2238 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0234 -1.3572 0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5998 3.1505 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9235 -1.2381 3.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2326 -2.8485 3.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8355 -2.4886 2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1455 0.9683 -2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 2.6168 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5110 1.2488 -2.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1054 -0.4801 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 -3.3899 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6557 -0.4850 1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5805 1.0148 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4624 -1.2388 -3.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8476 -2.4186 -3.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6306 -2.9094 -2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0279 -1.9772 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5529 -1.8492 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9633 -0.4424 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 43 1 0 0 0 0
3 11 1 0 0 0 0
3 44 1 0 0 0 0
4 16 1 0 0 0 0
4 25 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 27 1 0 0 0 0
7 23 2 0 0 0 0
8 25 2 0 0 0 0
9 27 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2E,8S,10R,11S)-8-acetyloxy-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate
4.2 InChl
InChI=1S/C19H24O9/c1-10(20)25-9-12-15-13(27-16(12)22)7-17(3)5-6-19(24,28-17)18(4,23)8-14(15)26-11(2)21/h7,14,23-24H,5-6,8-9H2,1-4H3/b13-7+/t14-,17+,18+,19-/m0/s1
4.3 InChlKey
GSADBENAXUTZTK-ICOWNEGPSA-N
4.4 Canonical SMILES
CC(=O)OCC1=C2C(CC(C3(CCC(O3)(C=C2OC1=O)C)O)(C)O)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OCC1=C/2[C@H](C[C@@]([C@@]3(CC[C@@](O3)(/C=C2/OC1=O)C)O)(C)O)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
