3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 90 0 1 0 0 0 0 0999 V2000
3.6300 -1.4566 -0.6668 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8230 -1.4121 1.7417 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8463 -2.0308 -1.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6090 0.5868 -0.8822 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2475 2.0691 1.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7270 2.7855 0.8431 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8211 -0.5146 1.8089 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2892 0.1741 -0.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4620 -1.5583 -0.9692 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7048 1.4531 -2.6444 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5972 -0.2491 0.1366 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8801 -1.3850 0.0398 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4612 0.7234 -0.2709 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0154 0.1733 0.1292 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5621 -1.8227 0.3865 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2916 -1.6143 0.7070 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6134 -1.1800 -0.5584 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9011 -2.0507 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9335 -1.9054 -0.1252 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1467 0.8902 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5563 0.3422 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9898 0.2980 0.3712 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9104 -3.3072 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4545 -3.3299 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6646 2.0874 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5617 1.0114 -1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9380 1.5459 1.2445 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3515 -1.4887 -2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7388 -1.2545 1.0056 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0750 2.6106 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7740 -0.2957 0.4352 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3979 -2.3235 1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0081 0.8858 1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3162 -0.4385 -1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9643 1.3348 2.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9091 1.8761 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9355 1.1874 -1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9063 0.0070 -2.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9149 1.9815 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7459 2.7034 1.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8011 2.8906 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1145 -1.6991 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8720 0.4231 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0105 -2.0966 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6815 -1.8231 2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8495 -3.1402 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0204 0.8254 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1489 1.9611 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8024 0.7484 0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1976 0.8554 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5872 -0.4504 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 -3.8859 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5101 -3.7617 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7594 -3.7388 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 -4.0719 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5772 1.2838 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9306 1.8559 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2750 0.1355 -2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4912 1.2964 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4522 -2.5546 -2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3591 -1.1879 -2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0726 -0.9547 -2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4550 2.9217 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0632 3.5096 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4022 -2.0462 2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5445 -2.6588 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7139 -0.8288 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7161 -2.7584 2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1742 -1.8602 2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9088 -3.1005 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2075 -0.3927 2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0892 1.4324 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4603 0.5393 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9065 1.8582 2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2095 0.3292 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4108 1.2880 3.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1076 0.2940 -3.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5888 0.8436 -2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4695 -0.8187 -3.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5193 2.0821 2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2343 3.5512 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1173 3.1195 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1812 2.3704 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2417 3.7714 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6813 3.2274 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 65 1 0 0 0 0
3 19 1 0 0 0 0
3 66 1 0 0 0 0
4 22 1 0 0 0 0
4 34 1 0 0 0 0
5 27 1 0 0 0 0
5 35 1 0 0 0 0
6 25 2 0 0 0 0
7 29 1 0 0 0 0
7 71 1 0 0 0 0
8 31 1 0 0 0 0
8 37 1 0 0 0 0
9 34 2 0 0 0 0
10 37 2 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 20 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 28 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 24 1 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 27 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 30 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 30 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 33 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 36 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 38 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 39 2 0 0 0 0
36 40 1 0 0 0 0
37 39 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
39 41 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
41 83 1 0 0 0 0
41 84 1 0 0 0 0
41 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,5S,6S,7S,9R,11R,12R,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12,15-dihydroxy-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-6-yl] acetate
4.2 InChl
InChI=1S/C31H44O10/c1-15-12-22(40-25(34)16(15)2)28(6,35)30(37)11-10-29(36)19-13-23-31(41-23)24(39-17(3)32)20(38-7)14-21(33)27(31,5)18(19)8-9-26(29,30)4/h18-20,22-24,35-37H,8-14H2,1-7H3/t18-,19+,20-,22+,23+,24-,26-,27-,28-,29+,30-,31-/m0/s1
4.3 InChlKey
AHMIENAVCOJTOH-UPYZIIHDSA-N
4.4 Canonical SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6OC(=O)C)OC)C)O5)C)O)O)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
