3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 75 0 1 0 0 0 0 0999 V2000
0.2043 -2.0901 -0.3429 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9002 -2.2037 -1.1327 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 -0.5270 2.2886 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6305 2.6079 1.6767 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7925 -2.6111 0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6910 3.1378 -0.6821 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1792 1.5858 0.9467 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8613 -0.7070 2.6598 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4625 -0.1132 -0.3244 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8838 1.3012 -0.3767 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2090 0.0277 -1.4812 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3099 1.1182 -0.4375 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6234 -1.2983 -1.4831 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1203 -1.0378 -1.4511 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9597 -0.3187 -0.1472 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4666 -0.6032 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0893 -1.6383 0.0383 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3263 0.2377 1.2364 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3603 1.9061 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4171 2.1916 -1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3024 0.5443 -2.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4799 2.4365 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8270 1.6876 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9665 -1.8336 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7719 -0.6410 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2153 -2.6488 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9092 0.2333 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4338 -1.8051 -0.5493 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8577 2.3075 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5522 0.1763 -2.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2577 -1.3509 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4315 -0.3457 3.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6447 -1.0689 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8276 -1.1154 1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9633 -0.6813 1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0566 3.1395 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0036 -0.5695 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0703 0.7304 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3950 -1.9207 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4466 -0.6653 -2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 -1.2268 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4184 0.2080 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4983 1.6569 -2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3998 2.6124 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7782 3.0637 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6766 0.8300 -3.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9642 1.4035 -3.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6912 -0.2324 -3.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.2424 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5299 2.7864 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4346 2.3611 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9220 2.0454 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3742 -3.2263 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9613 -3.3796 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5760 0.0007 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9047 -0.2154 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0518 1.3128 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0396 -2.3983 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4896 0.5171 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7999 -0.4212 -3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0171 1.0664 -2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9961 -1.0293 4.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3251 0.6670 3.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4901 -0.6034 3.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3294 -1.1373 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8776 -1.1845 2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8794 -0.3719 2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6698 3.5114 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1654 3.8157 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4056 2.1376 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 32 1 0 0 0 0
4 19 2 0 0 0 0
5 24 2 0 0 0 0
6 29 1 0 0 0 0
6 36 1 0 0 0 0
7 29 2 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 25 2 0 0 0 0
17 26 1 0 0 0 0
17 41 1 0 0 0 0
18 23 1 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 29 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
25 28 1 0 0 0 0
25 30 1 0 0 0 0
26 28 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
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 31 1 0 0 0 0
28 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 35 2 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 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,14R,15S,18R)-6-(furan-3-yl)-14-methoxy-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate
4.2 InChl
InChI=1S/C28H34O8/c1-13-15(14-7-8-34-12-14)9-16-21(13)27(3)17(10-20(30)33-6)26(2)18(29)11-19(32-5)28(4)23(26)22(24(27)35-16)36-25(28)31/h7-8,12,15-17,19,22-24H,9-11H2,1-6H3/t15-,16-,17-,19-,22-,23-,24-,26+,27-,28-/m1/s1
4.3 InChlKey
OROAUBFPFAPQMD-LPLKPKLGSA-N
4.4 Canonical SMILES
CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C6C4OC(=O)C6(C(CC5=O)OC)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@@H](CC5=O)OC)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
