3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
2.1928 -0.6346 0.2460 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3048 0.0665 -1.6974 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3924 1.0290 0.2455 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5087 -2.5869 1.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0268 0.5545 0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7580 -2.6991 1.3123 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2080 2.8789 -0.9867 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5098 0.9078 -1.7254 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6039 -1.0050 -1.0736 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1739 -1.7809 1.0940 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3333 -1.3286 -1.9046 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5273 -2.1955 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8465 -2.9176 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2987 -0.1728 -1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4118 0.2011 -0.5897 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7756 -2.1811 1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9865 -1.4061 2.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6827 -1.6672 -3.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0557 -0.9234 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4701 -1.8446 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3733 -1.1604 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0628 0.8078 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6562 -2.2238 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4664 -0.5543 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4046 2.3566 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2912 3.0888 0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3995 2.5774 2.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0484 1.2004 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9033 4.1833 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5376 2.3417 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8510 5.0883 1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8323 -2.2095 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5280 -1.8851 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6734 -2.8320 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1111 -3.6258 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5516 -3.5031 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4919 -0.4501 -2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7800 0.7207 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2484 0.8343 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8091 -2.9774 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9925 -1.0693 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0850 -2.2486 3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5183 -0.5742 2.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1610 -0.8229 -3.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7781 -1.9230 -3.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3521 -2.5291 -3.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6621 1.5331 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7554 0.1872 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4173 1.3787 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2479 -1.2988 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0859 -0.2259 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6909 3.3578 3.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1358 1.7705 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4348 2.1908 2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7359 4.4672 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9164 1.9646 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3521 2.8527 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7263 3.0555 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4039 6.0805 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7710 5.1936 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1332 4.7216 2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 23 1 0 0 0 0
5 24 1 0 0 0 0
5 28 1 0 0 0 0
6 23 2 0 0 0 0
7 25 2 0 0 0 0
8 28 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 29 2 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C23H30O8/c1-7-13(2)20(25)29-17-10-14(3)23(27-6)9-8-22(5,31-23)11-18-19(17)16(21(26)30-18)12-28-15(4)24/h7,11,14,17H,8-10,12H2,1-6H3/b13-7+,18-11+/t14-,17+,22-,23+/m1/s1
4.3 InChlKey
CIBBPLMBWXKCDP-RRPNGBMBSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CC(C2(CCC(O2)(C=C3C1=C(C(=O)O3)COC(=O)C)C)OC)C
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@@]2(CC[C@@](O2)(/C=C/3\C1=C(C(=O)O3)COC(=O)C)C)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
