3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 1 0 0 0 0 0999 V2000
0.4186 2.0994 0.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1580 2.2207 0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 -2.6756 -2.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9062 2.7601 -0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2328 -3.2375 0.7819 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2291 -1.2966 -0.4657 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8188 0.8460 -2.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1261 -0.1195 1.2193 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7155 0.1839 -0.0520 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1720 -1.2404 -0.1048 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6034 -1.1003 0.0523 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9246 1.2274 1.2904 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4237 1.0169 1.1535 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1931 0.4209 -0.2937 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1756 0.5182 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8860 1.6452 -0.0916 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1385 -0.7668 2.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1594 -2.4392 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5837 -1.7314 -1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7980 -2.2080 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4587 0.4957 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0235 2.6089 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1587 1.9300 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1903 1.7003 0.6584 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4661 -0.0847 -1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2274 -0.1480 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7393 -1.0688 -2.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1566 -0.4205 2.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6455 -2.2216 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0850 1.3238 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4586 1.0099 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7397 1.2112 -1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8607 0.7257 -1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6609 -3.1852 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2016 0.7055 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2852 -0.6425 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7310 1.7639 2.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8210 0.5898 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8753 1.3229 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2935 -0.0945 3.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4298 -1.6974 2.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1546 -0.9895 2.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1051 -3.0019 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 -3.0720 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8721 -1.7795 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2374 -3.1439 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8017 -2.5189 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2557 3.2526 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7346 3.2829 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7560 2.2180 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2998 0.3381 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9277 -0.0337 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4389 -1.2062 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1854 0.3771 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9721 -1.4305 -3.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4047 0.1341 3.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5561 -1.2710 2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1035 -0.7628 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0830 0.9905 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8293 1.3463 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8031 0.4364 -2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1237 -2.4098 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9579 -3.0823 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0408 -4.1498 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 19 2 0 0 0 0
4 23 2 0 0 0 0
5 29 1 0 0 0 0
5 34 1 0 0 0 0
6 29 2 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 18 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
14 23 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 21 2 0 0 0 0
16 22 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 29 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 27 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 28 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
24 30 1 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 33 2 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
4.2 InChl
InChI=1S/C27H30O7/c1-13-15(14-7-9-32-12-14)10-16-20(13)27(4)17(11-19(29)31-5)26(3)18(28)6-8-25(2)22(26)21(23(27)33-16)34-24(25)30/h6-9,12,15-17,21-23H,10-11H2,1-5H3/t15-,16-,17-,21-,22+,23-,25-,26+,27-/m1/s1
4.3 InChlKey
JZIQWNPPBKFOPT-LSYMHUITSA-N
4.4 Canonical SMILES
CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C6C4OC(=O)C6(C=CC5=O)C)C)CC(=O)OC)C
4.5 lsomeric SMILES
CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@H]6[C@H]4OC(=O)[C@@]6(C=CC5=O)C)C)CC(=O)OC)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
