3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 92 0 1 0 0 0 0 0999 V2000
2.3083 3.1724 1.6957 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8902 0.7092 0.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0569 -1.1323 2.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1675 2.9146 0.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4665 -0.8927 1.4566 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 -1.4762 -1.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3403 -0.3772 -2.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1729 2.6083 -0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1623 -2.6981 3.4591 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9535 3.7930 -1.9004 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5014 0.1747 1.6939 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4048 0.3994 -1.7667 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8898 -1.7551 -3.5122 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5767 0.3034 0.6829 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8516 0.9449 0.9232 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7577 1.2607 0.9324 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5581 2.7303 0.5288 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8362 -1.1260 1.2590 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8875 2.2903 0.1041 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9396 -2.3206 0.2214 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0852 0.0388 0.4482 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1591 3.3155 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 -2.7337 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2533 1.8384 2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 -0.6821 -0.9372 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0850 1.2526 2.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8292 -1.5213 -1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0157 -2.0814 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5059 -1.5124 -2.2183 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0350 -1.0976 -2.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2366 -3.9680 -1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3690 -3.3062 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3170 -0.1094 -3.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0189 1.4507 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0733 -1.9694 3.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5750 3.6371 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7073 -0.7056 1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3307 -0.8002 -1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0982 0.6154 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4009 -1.8717 3.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9253 4.2293 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5033 -0.6528 -3.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9707 -1.7526 3.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4767 -1.7549 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2662 0.6186 -3.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6097 0.2202 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0152 3.0265 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0202 -1.3320 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6979 2.0304 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3007 -3.1886 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9110 0.7460 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0985 3.7066 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1199 4.1996 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5636 1.7942 3.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2245 1.5201 2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0855 0.1452 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1082 1.6068 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9308 0.3694 3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4385 2.0356 2.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4427 -3.0681 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8720 -1.5344 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6390 -2.2534 -3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2421 -4.8030 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2165 -4.3154 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -3.7905 -2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4030 -3.3516 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3366 -2.7890 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0894 -4.3360 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3820 -0.1210 -3.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2071 -0.3694 -4.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0241 0.9047 -3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5495 -0.0196 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8620 1.2730 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7050 -0.0033 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4001 -2.5183 4.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 -0.8429 4.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1931 -2.2035 3.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6487 3.4313 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2520 4.7992 -1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8693 4.9057 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0236 -2.7366 2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9261 -1.5447 3.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1827 -1.7302 3.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6955 -2.2200 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3639 -1.2085 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2336 -2.5139 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5796 1.4505 -3.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8904 0.8274 -2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8972 0.5104 -4.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 24 1 0 0 0 0
2 16 1 0 0 0 0
2 34 1 0 0 0 0
3 18 1 0 0 0 0
3 35 1 0 0 0 0
4 19 1 0 0 0 0
4 36 1 0 0 0 0
5 21 1 0 0 0 0
5 37 1 0 0 0 0
6 25 1 0 0 0 0
6 38 1 0 0 0 0
7 29 1 0 0 0 0
7 42 1 0 0 0 0
8 34 2 0 0 0 0
9 35 2 0 0 0 0
10 36 2 0 0 0 0
11 37 2 0 0 0 0
12 38 2 0 0 0 0
13 42 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 46 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
17 22 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
20 28 1 0 0 0 0
20 50 1 0 0 0 0
21 25 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 27 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 30 2 0 0 0 0
28 29 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 30 1 0 0 0 0
29 62 1 0 0 0 0
30 33 1 0 0 0 0
31 63 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 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 39 1 0 0 0 0
35 40 1 0 0 0 0
36 41 1 0 0 0 0
37 43 1 0 0 0 0
38 44 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
42 45 1 0 0 0 0
43 81 1 0 0 0 0
43 82 1 0 0 0 0
43 83 1 0 0 0 0
44 84 1 0 0 0 0
44 85 1 0 0 0 0
44 86 1 0 0 0 0
45 87 1 0 0 0 0
45 88 1 0 0 0 0
45 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,3R,4S,7R,9S,10S,11S,12R,15S)-2,4,9,11,12-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate
4.2 InChl
InChI=1S/C32H44O13/c1-14-22(40-15(2)33)11-21-26(42-17(4)35)28-31(10,23(41-16(3)34)12-24-32(28,13-39-24)45-20(7)38)29(44-19(6)37)27(43-18(5)36)25(14)30(21,8)9/h21-24,26-29H,11-13H2,1-10H3/t21-,22-,23-,24+,26+,27+,28-,29+,31+,32-/m0/s1
4.3 InChlKey
GHSKUVKACGPNGN-PIXBOFGYSA-N
4.4 Canonical SMILES
CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)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
