3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 86 0 1 0 0 0 0 0999 V2000
3.1917 2.9064 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2395 0.1995 1.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2268 -2.3394 1.4743 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9208 -1.9324 -0.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1993 1.0945 -2.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4845 3.5653 -0.4619 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0034 2.6162 -2.6327 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9471 1.9071 -0.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4341 -0.4429 0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5260 -1.4264 -0.5755 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7771 -4.0481 -0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1878 1.5218 0.3233 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0287 1.2955 1.2880 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8188 -0.0323 1.0165 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5361 -1.1960 2.0081 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4623 0.7036 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9747 -1.5372 2.1389 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8534 2.9075 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9705 2.5294 1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7311 -1.7571 0.7962 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7448 -0.6683 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6346 1.6079 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5384 1.5902 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1633 -0.8978 3.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3341 2.8223 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6308 2.3814 -1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2355 -2.7706 3.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0988 -1.0956 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8340 1.1580 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1053 -0.1732 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9607 -0.5719 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9647 0.8841 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0392 -3.1329 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1834 4.9448 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4033 -0.2378 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8427 1.5823 -3.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1249 -3.1692 -2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3368 -0.9133 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8251 0.7508 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3385 -2.1671 -3.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8090 -4.1382 -2.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6921 -0.6001 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1804 1.0639 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1140 0.3885 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0279 -5.1733 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3443 1.2842 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5742 -0.3402 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4563 -0.7116 2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3357 3.7563 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9180 3.0989 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4944 3.4174 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8741 2.3849 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3239 -2.6653 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2250 -0.6418 3.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1439 -1.7762 4.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6525 -0.0762 3.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8167 -3.6833 2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8205 -2.6438 4.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3125 -2.9284 3.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3612 -2.1461 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2413 -3.0363 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6769 1.1026 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4957 0.9096 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1194 5.4918 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7358 5.2933 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5218 5.1787 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0684 1.7849 -4.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3555 0.6048 -3.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7908 1.5576 -2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0283 -1.6867 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1361 1.3010 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1306 -1.1598 -2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 -2.2041 -3.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3172 -2.3586 -4.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4780 -4.2078 -3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4191 -1.1260 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5096 1.8333 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1693 0.6323 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6676 -6.1458 -1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5532 -4.9430 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1017 -5.2623 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 14 1 0 0 0 0
2 31 1 0 0 0 0
3 15 1 0 0 0 0
3 61 1 0 0 0 0
4 20 1 0 0 0 0
4 33 1 0 0 0 0
5 22 2 0 0 0 0
6 25 1 0 0 0 0
6 34 1 0 0 0 0
7 26 1 0 0 0 0
7 36 1 0 0 0 0
8 29 1 0 0 0 0
8 32 1 0 0 0 0
9 30 1 0 0 0 0
9 32 1 0 0 0 0
10 31 2 0 0 0 0
11 33 2 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
16 21 1 0 0 0 0
16 23 2 0 0 0 0
17 20 1 0 0 0 0
17 27 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 25 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
20 53 1 0 0 0 0
21 28 2 0 0 0 0
22 26 1 0 0 0 0
23 29 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 26 2 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 1 0 0 0 0
28 60 1 0 0 0 0
29 30 2 0 0 0 0
31 35 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 37 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 38 2 0 0 0 0
35 39 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
37 40 1 0 0 0 0
37 41 2 0 0 0 0
38 42 1 0 0 0 0
38 70 1 0 0 0 0
39 43 2 0 0 0 0
39 71 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
41 45 1 0 0 0 0
41 75 1 0 0 0 0
42 44 2 0 0 0 0
42 76 1 0 0 0 0
43 44 1 0 0 0 0
43 77 1 0 0 0 0
44 78 1 0 0 0 0
45 79 1 0 0 0 0
45 80 1 0 0 0 0
45 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,12R,13S,14S,15S,16R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,18-tetraen-15-yl] benzoate
4.2 InChl
InChI=1S/C34H36O11/c1-7-17(2)31(36)44-25-18(3)33(4,38)30(45-32(37)19-11-9-8-10-12-19)21-14-22(39-5)27(40-6)29(35)34(21)15-41-28-24(34)20(25)13-23-26(28)43-16-42-23/h7-13,18,21,25,30,38H,14-16H2,1-6H3/b17-7-/t18-,21-,25+,30-,33-,34-/m0/s1
4.3 InChlKey
MEWXBVHFCDFAIG-LSYSGNRASA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@]([C@H]([C@@H]2CC(=C(C(=O)[C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)OC(=O)C6=CC=CC=C6)(C)O)C
4.5 lsomeric SMILES
-
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
