3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 85 0 1 0 0 0 0 0999 V2000
1.1474 1.1529 2.9579 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3310 0.2991 -0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2514 -1.2477 1.6357 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 -2.0163 -0.4757 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6206 -1.5967 -0.4619 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2992 2.7269 -0.8937 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7771 4.2146 1.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5589 1.7498 0.3887 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3245 5.5055 -0.3304 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3144 -1.7556 -2.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4516 0.2085 1.3529 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9187 0.6878 -0.0496 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9839 0.4625 1.7059 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6442 1.8321 1.7963 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8225 -1.2848 1.4615 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9872 2.2456 -0.0520 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0586 0.0089 -1.1767 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6894 -2.0992 0.1483 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3046 3.0862 0.0580 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8841 3.1080 1.4760 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2624 -1.4949 -0.8870 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6718 -1.0239 0.2830 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1472 1.8664 1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7362 2.9331 -1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6827 0.1406 -2.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1871 4.4099 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4248 -3.5497 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3471 4.1926 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1386 -1.2210 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -3.8645 1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2577 -4.5117 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8995 5.2169 -2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9628 -0.9528 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6929 -1.6747 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5435 -1.7227 -1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3414 -1.1384 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0714 -1.8602 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9109 -1.8182 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8957 -1.5920 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0120 -1.9530 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0943 -1.7722 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2965 -2.0415 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3789 -1.8607 1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4800 -1.9954 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0701 0.7317 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6112 -0.4020 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3872 -1.7313 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6166 2.4965 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9092 0.5115 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0841 3.2623 2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1345 -2.0739 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5761 1.0217 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5695 2.7772 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5949 2.4909 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7586 1.1848 -2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0588 -0.3570 -3.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6792 -0.3080 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8873 2.6235 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2479 5.0289 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6807 -3.9356 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0640 -3.1378 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7377 -4.8354 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5311 1.7351 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0376 -5.5551 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1655 -4.3259 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2331 6.0929 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7564 4.8317 -2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1409 5.5382 -3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5598 -0.5853 2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0721 -1.8791 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9838 -0.9264 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5035 -2.2107 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9692 -1.7352 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8904 -1.9906 -2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2718 -1.6927 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1541 -2.1465 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5218 -1.8296 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4800 -2.0654 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 21 1 0 0 0 0
5 35 1 0 0 0 0
6 19 1 0 0 0 0
6 58 1 0 0 0 0
7 20 1 0 0 0 0
7 59 1 0 0 0 0
8 23 1 0 0 0 0
8 63 1 0 0 0 0
9 26 2 0 0 0 0
10 35 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 45 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 46 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
16 48 1 0 0 0 0
17 21 1 0 0 0 0
17 25 1 0 0 0 0
17 49 1 0 0 0 0
18 21 1 0 0 0 0
18 27 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
22 29 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 28 2 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
27 31 2 0 0 0 0
28 32 1 0 0 0 0
29 33 2 0 0 0 0
29 34 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 36 1 0 0 0 0
33 69 1 0 0 0 0
34 37 2 0 0 0 0
34 70 1 0 0 0 0
35 38 1 0 0 0 0
36 39 2 0 0 0 0
36 71 1 0 0 0 0
37 39 1 0 0 0 0
37 72 1 0 0 0 0
38 40 2 0 0 0 0
38 41 1 0 0 0 0
39 73 1 0 0 0 0
40 42 1 0 0 0 0
40 74 1 0 0 0 0
41 43 2 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
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,6S,7S,8R,10S,11R,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate
4.2 InChl
InChI=1S/C34H34O10/c1-17(2)32-25(40-28(37)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,39)29(38)30(16-35)26(41-30)23(33)27(32)42-34(43-32,44-33)21-13-9-6-10-14-21/h5-15,19,22-23,25-27,29,35,38-39H,1,16H2,2-4H3/t19-,22-,23-,25-,26+,27-,29-,30+,31-,32+,33+,34-/m1/s1
4.3 InChlKey
QKMXESBAFIKRAD-YPKLWFGASA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]([C@]2([C@H]3[C@@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8
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
