3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
-1.1987 2.8324 1.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2469 -1.9855 0.9085 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4941 -2.2815 -0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2152 -2.1682 -2.6129 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7301 0.7018 0.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5239 1.4499 1.3350 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3825 5.0606 0.4346 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7006 -4.1581 0.3447 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 -3.1993 2.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4669 -1.2614 -0.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5218 -0.0134 -0.4797 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0281 -0.1091 -0.0499 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9369 1.0743 -0.5231 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0303 1.4536 -0.2308 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2930 2.4592 -0.3629 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5752 1.6966 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 2.5032 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4690 0.8384 -1.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6746 -1.5159 -0.3259 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3494 -0.9726 0.4712 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4815 -0.2942 -1.7660 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7708 -1.6112 -1.4193 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2785 0.9993 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3892 0.3952 -0.1975 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7396 -0.4644 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7194 -0.4243 -1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2507 0.2163 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0346 2.8244 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9118 2.1953 -1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5439 0.0816 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2583 4.1714 1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1866 -3.3329 1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5191 -3.3033 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6691 -0.2195 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1472 4.4112 2.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8164 -3.6742 2.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6747 -4.6075 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0203 0.2318 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0101 0.0022 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8937 1.6049 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9151 3.1900 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5388 3.5039 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1060 2.3609 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6991 0.5778 -2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9773 1.7332 -2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8725 -2.2051 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7852 -1.0531 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1023 -0.3997 -2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5411 -2.3281 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4228 -0.1848 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6553 0.1294 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4011 -1.2994 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2126 -1.3580 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7663 -0.5976 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3603 0.3313 -2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9296 2.5185 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4477 3.7386 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0834 3.0975 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9957 2.2952 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4762 3.1793 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5546 1.5091 -2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8673 -3.0490 -2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2013 -0.4858 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9764 0.5286 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1884 4.0343 3.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9761 3.9224 3.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1976 5.4858 2.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2695 -3.1848 3.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8647 -3.3651 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7721 -4.7563 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 -4.6873 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5154 -5.4311 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6833 -4.6806 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2717 1.1885 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7711 -0.5068 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0267 0.3189 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 31 1 0 0 0 0
2 19 1 0 0 0 0
2 32 1 0 0 0 0
3 20 1 0 0 0 0
3 33 1 0 0 0 0
4 22 1 0 0 0 0
4 62 1 0 0 0 0
5 24 1 0 0 0 0
5 34 1 0 0 0 0
6 23 2 0 0 0 0
7 31 2 0 0 0 0
8 32 2 0 0 0 0
9 33 2 0 0 0 0
10 34 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
16 24 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
20 25 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 27 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 30 2 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,4R,6S,8S,9R,10S,11R,12R,13R)-6,8,11-triacetyloxy-12-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
4.2 InChl
InChI=1S/C28H38O10/c1-12-17-11-28(25(12)34)21(37-15(4)31)9-18-26(6,7)19(35-13(2)29)10-20(36-14(3)30)27(18,8)24(28)23(22(17)33)38-16(5)32/h17-24,33H,1,9-11H2,2-8H3/t17-,18-,19+,20+,21+,22-,23+,24+,27+,28+/m1/s1
4.3 InChlKey
UHAGZLPOLNCLEQ-LZHSZMFSSA-N
4.4 Canonical SMILES
CC(=O)OC1CC2C(C(CC(C2(C3C14CC(C(C3OC(=O)C)O)C(=C)C4=O)C)OC(=O)C)OC(=O)C)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1C[C@H]2[C@@]([C@H](C[C@@H](C2(C)C)OC(=O)C)OC(=O)C)([C@H]3[C@]14C[C@@H]([C@H]([C@@H]3OC(=O)C)O)C(=C)C4=O)C
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
