3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
2.3888 0.0687 -2.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7706 0.0439 -0.1726 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7878 2.4131 1.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7618 1.8135 2.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5621 0.0430 -1.6189 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 0.4163 0.1490 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1970 -0.4236 -0.7177 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6458 -0.1485 -0.3883 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4068 1.4096 -0.3878 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4479 -0.2014 1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8226 1.8976 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5793 -1.9368 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2009 -1.4835 1.1950 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3633 2.1290 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6794 0.3102 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0930 1.8696 -0.2562 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2715 -0.8109 -1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2328 -2.4771 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 -0.9664 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2149 -0.7738 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0652 0.9345 -1.0347 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3321 0.1120 -2.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 3.2862 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4948 2.0192 1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3796 -1.5281 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0160 -0.3235 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6272 -1.2469 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2051 -1.1198 1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4981 -2.1501 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2647 -3.1762 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 1.7629 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5547 -0.4011 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0784 0.4526 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0280 2.3956 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4529 2.4198 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7148 -2.5624 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2793 -2.1080 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6769 -1.9156 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2820 1.7856 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1813 3.2085 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2924 1.1482 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7233 0.2929 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7729 -1.6971 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3260 -1.1982 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4587 -2.7456 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7584 -3.4102 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8669 -0.7297 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4674 -1.8359 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6435 -0.2839 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7960 1.5663 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8626 0.7805 -2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0410 -0.5090 -2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3907 1.0363 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 3.2973 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6407 4.0302 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2663 3.6440 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6948 -2.4439 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0495 -1.0824 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0689 2.5121 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2122 -1.5567 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1654 -0.0650 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8956 -1.6045 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7140 -2.1592 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1043 -4.1627 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3348 -2.9523 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9752 -3.2441 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 53 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 24 1 0 0 0 0
3 59 1 0 0 0 0
4 24 2 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 21 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 22 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 25 2 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 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 30 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,5S,6R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-6-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C25H36O5/c1-6-15(2)20(26)30-19-9-10-22(4)18(23(19,5)21(27)28)8-11-24-13-16(3)17(14-24)7-12-25(22,24)29/h6,17-19,29H,3,7-14H2,1-2,4-5H3,(H,27,28)/b15-6+/t17-,18+,19-,22-,23+,24-,25-/m1/s1
4.3 InChlKey
OMEDWFNWWHKRJU-KMRCWPNYSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CCC2(C(C1(C)C(=O)O)CCC34C2(CCC(C3)C(=C)C4)O)C
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@@H]1CC[C@@]2([C@@H]([C@]1(C)C(=O)O)CC[C@]34[C@]2(CC[C@H](C3)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
