3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
-1.2524 2.8778 2.1276 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9225 1.4934 -0.5270 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0554 1.1866 -0.8235 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8759 -1.2015 -0.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4583 -2.5230 0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1218 -2.2178 -1.7075 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5229 -3.0326 1.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1873 -3.5361 -1.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6704 2.7437 -2.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0019 2.5552 1.5118 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7916 1.5869 2.4590 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2640 2.0149 0.0680 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1329 0.1978 2.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4337 1.0429 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7722 3.8918 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 -0.8009 1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9879 2.1844 3.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3278 -0.3712 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0617 -1.0473 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6924 1.6120 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4831 -1.1716 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8332 -1.4789 1.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4829 -1.9798 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7876 0.7886 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6856 -0.5683 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3531 -2.3958 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6771 -2.6468 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3696 2.1488 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7413 -0.0818 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8564 2.0276 -1.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7293 -3.0034 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2904 -1.4071 -2.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4564 0.6542 -1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 -2.3998 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7864 -4.8974 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5418 3.1857 -1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9801 4.5690 -1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 1.4536 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5828 2.8946 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3741 -0.2203 3.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9607 0.2672 2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8087 3.7314 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2925 4.5573 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7671 4.4527 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5481 1.4920 4.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5680 3.1107 3.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0297 2.3893 4.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6917 3.5523 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8078 2.6855 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3729 -1.2840 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1886 -0.2210 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5418 -0.0624 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0470 -2.5590 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7657 -2.7887 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5851 -4.0873 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2881 -1.7041 -3.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3509 -1.5619 -3.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0947 -0.3501 -2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2086 0.0860 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0807 0.1143 -2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5478 0.6960 -1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8318 -1.4158 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7398 -2.3007 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5704 -3.0247 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2658 -5.4778 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7009 -4.9922 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1064 -5.2965 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6274 3.1349 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1512 5.0991 -2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5020 5.1161 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 4.6171 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 48 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 24 1 0 0 0 0
3 29 1 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 21 1 0 0 0 0
5 31 1 0 0 0 0
6 23 1 0 0 0 0
6 32 1 0 0 0 0
7 26 1 0 0 0 0
7 34 1 0 0 0 0
8 27 1 0 0 0 0
8 35 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 20 2 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 22 2 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 23 2 0 0 0 0
20 24 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 50 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
26 27 2 0 0 0 0
28 30 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 33 1 0 0 0 0
30 36 2 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 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
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 37 1 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(9S,10S,11S)-10-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-19-23(36-13-35-19)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-18(31-5)22(32-6)24(20)33-7/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1
4.3 InChlKey
ZIBVHHLTJKYXEB-RZGKOBFOSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C2=CC3=C(C(=C2C4=C(C(=C(C=C4CC(C1(C)O)C)OC)OC)OC)OC)OCO3
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@H]1C2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@H]([C@]1(C)O)C)OC)OC)OC)OC)OCO3
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
