3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
-2.3632 1.8738 0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6944 -2.9979 0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7017 -4.2728 -0.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9092 -3.1669 -0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5134 -0.8644 -2.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1277 1.2162 0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0346 0.1608 -2.1395 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7513 1.2132 -1.8313 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0919 1.5877 2.3393 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3609 1.5384 2.9031 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1943 1.2358 0.8260 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0919 0.1922 2.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2532 -0.2504 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8424 0.1307 1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0733 -1.0073 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1138 0.8283 3.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4087 1.9543 4.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2749 -0.4108 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5096 -0.8976 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1851 -2.3843 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1407 0.6750 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0371 -0.3921 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5656 -2.2422 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4333 -2.9669 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8755 0.6812 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3230 0.1478 -0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5118 1.7808 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1391 -4.2859 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7609 2.4927 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 -3.8145 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4261 0.0584 -3.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0351 1.7052 -1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2365 2.6076 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2812 -0.5311 -2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6229 3.7984 -1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3647 4.6065 -1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3955 2.6437 2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 2.3152 2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3456 1.7069 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 0.0556 3.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4132 -0.6596 2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8553 -0.2290 3.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1175 0.8972 2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1825 1.2585 4.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0148 1.1839 5.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4445 2.1206 4.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1383 2.8888 4.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4316 -0.3652 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5791 1.1033 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5650 -4.6142 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4227 -5.0041 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7481 -3.0899 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3903 -4.3290 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7864 -4.5564 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2549 -0.0973 -3.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4956 -0.1449 -3.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3973 1.1010 -2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8685 2.3194 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9178 0.8625 -2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3003 1.3132 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2955 2.8790 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8341 2.8237 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7117 3.2012 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4224 -0.9639 -3.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1002 0.1702 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3059 -1.3456 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5106 4.3463 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4856 5.4397 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4785 4.0438 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1701 5.0241 -2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 27 1 0 0 0 0
2 23 1 0 0 0 0
2 28 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 20 1 0 0 0 0
4 30 1 0 0 0 0
5 22 1 0 0 0 0
5 31 1 0 0 0 0
6 25 1 0 0 0 0
6 33 1 0 0 0 0
7 26 1 0 0 0 0
7 34 1 0 0 0 0
8 27 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 18 1 0 0 0 0
14 21 2 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 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 22 2 0 0 0 0
19 23 1 0 0 0 0
19 48 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
25 26 2 0 0 0 0
27 29 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 32 1 0 0 0 0
29 35 2 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 36 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
[(9S,10S,11S)-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/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-19(30-5)24(31-6)26(32-7)21(17)22-18(23)12-20-25(27(22)33-8)35-13-34-20/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9-/t15-,16-,23-/m0/s1
4.3 InChlKey
PZUDCPSZWPLXKT-GGECRKIHSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@H]([C@H](CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)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
