3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 75 0 1 0 0 0 0 0999 V2000
-0.4062 -1.8725 -1.6916 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8326 1.4557 0.9218 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0308 1.8293 0.9869 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6782 -0.7048 -0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9415 0.7464 0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1069 1.6364 -0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4958 3.7074 -0.1751 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4003 -1.1079 -0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4080 3.0569 -0.6883 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8628 -2.2612 1.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5369 -1.8488 -0.2457 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5994 -0.9000 0.3004 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2201 -2.8690 -1.0796 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7759 -1.0578 -0.7320 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6911 -2.5559 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9559 0.5019 0.3224 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6733 -1.9837 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4318 -0.6604 0.7694 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4185 0.5106 1.0674 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0583 -1.3567 1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5346 -0.3491 -0.3134 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1360 -0.6464 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7165 0.3763 0.3393 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0544 -3.1122 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1517 -1.6393 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9877 0.4779 -1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9548 0.5266 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0788 -1.3537 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2592 -0.4541 1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6827 0.7042 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3352 2.4907 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4747 1.7121 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2777 -0.5357 0.6083 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7317 2.7313 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3395 -1.2643 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6661 0.6830 -2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8549 1.6822 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0806 3.7045 1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9265 -3.9032 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5351 -0.4730 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2207 -3.2253 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0845 -2.7106 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8000 0.7808 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8910 -0.7656 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1695 0.4327 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2324 -1.3671 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4634 -2.3744 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8208 -0.6894 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4156 1.3516 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4870 -4.0306 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 -3.1422 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3797 -2.3825 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0055 -1.6218 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3870 -2.1342 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 0.0170 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6189 -1.1529 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7370 0.1916 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9969 -2.3902 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1571 2.2076 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4705 -0.4460 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6365 0.7686 -2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1592 1.6301 -2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1975 -0.1179 -2.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7851 1.7063 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1569 1.5709 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3513 2.6480 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9900 4.7242 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1119 3.5435 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3899 3.5866 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1932 -0.7876 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 16 1 0 0 0 0
2 34 1 0 0 0 0
3 19 1 0 0 0 0
3 31 1 0 0 0 0
4 27 1 0 0 0 0
4 35 1 0 0 0 0
5 30 1 0 0 0 0
5 33 1 0 0 0 0
6 30 2 0 0 0 0
7 31 2 0 0 0 0
8 33 1 0 0 0 0
8 70 1 0 0 0 0
9 34 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 17 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 24 2 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
22 28 2 0 0 0 0
22 30 1 0 0 0 0
23 27 1 0 0 0 0
23 29 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 32 2 0 0 0 0
26 55 1 0 0 0 0
27 36 1 0 0 0 0
27 37 1 0 0 0 0
28 33 1 0 0 0 0
28 58 1 0 0 0 0
29 35 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
31 32 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
34 38 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate
4.2 InChl
InChI=1S/C28H32O10/c1-12-21-22(35-18(30)7-8-26(21,5)16-11-20(32)38-25(16,3)4)23(34-13(2)29)27(6)15(10-17-28(12,27)37-17)14-9-19(31)36-24(14)33/h7-9,15-17,19,21-23,31H,1,10-11H2,2-6H3/t15-,16-,17+,19+,21+,22+,23-,26-,27+,28+/m0/s1
4.3 InChlKey
HEZRGKNYFJXOKF-NZJWIFPZSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1[C@H]2[C@@H](C(=C)[C@]34[C@@]1([C@@H](C[C@H]3O4)C5=C[C@@H](OC5=O)O)C)[C@](C=CC(=O)O2)(C)[C@H]6CC(=O)OC6(C)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
