3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
106113 0 1 0 0 0 0 0999 V2000
4.8887 0.2921 1.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3303 0.1657 -0.9963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 3.8507 0.2311 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4274 -1.7543 -0.9408 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1696 -0.7191 0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6318 -1.7707 0.4161 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5077 1.0148 -0.8593 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2649 -1.1391 -1.8155 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4649 -1.1839 1.7470 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0528 1.0812 1.7828 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4043 -3.2373 0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5782 0.7811 -0.0568 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0688 0.3444 -0.1591 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5241 -0.3133 -0.0343 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4895 0.7721 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8909 0.1935 -0.5802 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4002 -1.1287 -0.4454 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2007 1.5898 0.0941 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2112 2.1628 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1007 1.2740 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2552 2.6349 -0.5167 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0460 -1.6252 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7001 1.7683 -0.2893 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2682 -2.0860 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1240 -0.6432 -0.1149 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8257 -1.5212 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2955 0.3598 -0.0319 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4966 0.9464 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8622 0.2161 -2.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8666 -0.5176 -0.5030 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0463 1.5935 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5161 2.9335 0.3246 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1023 1.0081 1.0649 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1960 -2.9463 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8962 -1.5383 1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7493 2.4937 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5448 0.5151 -0.3102 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9640 3.9056 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3947 -0.7463 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1831 -0.3793 -0.8995 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6608 -0.5005 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7540 -1.2511 -1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4235 -1.2557 -0.6698 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2058 -0.8336 0.5787 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1309 1.4249 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2658 -2.9694 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4418 0.6780 0.5651 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3515 -3.9402 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6882 -0.5582 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7998 1.7236 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3291 0.0263 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4606 -1.1975 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4788 2.1454 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8560 2.9320 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8983 2.3256 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0686 1.1733 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5962 2.9073 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1014 -1.5191 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7858 -2.4141 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7297 1.9374 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1581 -2.1583 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4808 -3.0954 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9338 -1.0509 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1999 1.6170 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5756 1.1847 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7686 0.6384 -2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7864 -0.7956 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 0.7758 -2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8736 -0.6910 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4636 2.4950 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5399 0.7456 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0005 1.5623 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 3.5374 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8017 0.7796 1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2334 -3.1932 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5656 -3.7108 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0917 -3.0363 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7111 -0.5539 2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1702 -2.2358 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8852 -1.8603 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5081 2.7052 2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6329 3.0998 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7961 3.7365 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0696 1.2967 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7728 -2.4490 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1009 4.2839 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6436 3.4188 -1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4825 4.7699 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8463 -0.5796 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4791 -1.1848 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0594 0.5031 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4857 -0.6015 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0738 -0.4176 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5783 -1.9684 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8962 -1.7322 -2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1108 -2.3031 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1714 -1.3487 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3223 2.5015 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4434 1.2922 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1303 0.9183 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0336 -1.7177 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3328 -2.1471 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4500 -4.0856 0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0953 -3.5687 2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8585 -4.9035 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1874 2.0433 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 33 1 0 0 0 0
2 27 1 0 0 0 0
2 37 1 0 0 0 0
3 21 1 0 0 0 0
3 83 1 0 0 0 0
4 25 1 0 0 0 0
4 85 1 0 0 0 0
5 30 1 0 0 0 0
5 40 1 0 0 0 0
6 39 1 0 0 0 0
6 46 1 0 0 0 0
7 40 1 0 0 0 0
7 45 1 0 0 0 0
8 43 1 0 0 0 0
8101 1 0 0 0 0
9 44 1 0 0 0 0
9102 1 0 0 0 0
10 47 1 0 0 0 0
10106 1 0 0 0 0
11 46 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
16 29 1 0 0 0 0
17 24 1 0 0 0 0
17 26 1 0 0 0 0
17 52 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 28 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 27 1 0 0 0 0
23 32 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 27 1 0 0 0 0
25 63 1 0 0 0 0
26 30 1 0 0 0 0
26 34 1 0 0 0 0
26 35 1 0 0 0 0
28 30 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 36 1 0 0 0 0
32 38 1 0 0 0 0
32 73 1 0 0 0 0
33 36 1 0 0 0 0
33 37 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 39 1 0 0 0 0
37 84 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
40 43 1 0 0 0 0
40 89 1 0 0 0 0
41 90 1 0 0 0 0
41 91 1 0 0 0 0
41 92 1 0 0 0 0
42 93 1 0 0 0 0
42 94 1 0 0 0 0
42 95 1 0 0 0 0
43 44 1 0 0 0 0
43 96 1 0 0 0 0
44 47 1 0 0 0 0
44 97 1 0 0 0 0
45 47 1 0 0 0 0
45 98 1 0 0 0 0
45 99 1 0 0 0 0
46 48 1 0 0 0 0
47100 1 0 0 0 0
48103 1 0 0 0 0
48104 1 0 0 0 0
48105 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-2,16-dihydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate
4.2 InChl
InChI=1S/C37H58O11/c1-17-13-20-28(32(5,6)46-18(2)38)48-37(47-20)27(17)34(8)23(40)14-36-16-35(36)12-11-24(45-29-26(42)25(41)19(39)15-44-29)31(3,4)21(35)9-10-22(36)33(34,7)30(37)43/h17,19-30,39-43H,9-16H2,1-8H3/t17-,19+,20-,21+,22+,23-,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1
4.3 InChlKey
DTRXWGGYGZBFKB-WLYWGJSKSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4([C@@H](C[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)C)O2)C(C)(C)OC(=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
