3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
2.3290 -0.3094 0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6218 2.1275 -0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2850 2.3956 1.8033 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9986 1.2657 -1.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2476 -1.5291 0.9342 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1160 -1.9943 0.3055 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1356 -0.8067 -0.0288 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4392 0.5948 0.0949 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9036 -2.7737 1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0369 -0.4628 1.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3367 -3.5697 0.3483 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3394 -1.1502 -0.1182 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8980 -3.0564 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6946 0.7961 1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3049 1.8255 -0.3428 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7311 -0.9274 -1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1017 -4.1438 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9628 -2.4796 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3056 -0.9491 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9004 1.5786 -1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 0.2425 -1.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4531 3.1101 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4262 2.1494 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9350 -2.6638 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5574 0.8733 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6244 1.5885 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5235 2.4260 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6132 3.1618 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4992 2.6807 -1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6025 -2.5709 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6494 0.5763 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2185 -3.3370 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7727 -2.4946 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8733 -0.1840 2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7005 -0.8917 2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0423 -4.3626 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8879 -0.7265 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5267 -2.5882 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8466 -3.5431 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3494 1.1900 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0854 1.5538 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3107 -1.8532 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9163 -0.9815 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4053 -4.8432 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4049 -4.7234 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1337 -0.2661 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9713 -0.7899 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7370 -1.9567 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0771 1.5752 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5583 2.3939 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5644 0.2118 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9100 0.1036 -2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5841 2.9778 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0887 3.4156 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0376 3.9518 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3456 -1.8291 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3353 -3.6523 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3647 2.3315 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6770 1.3849 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5974 2.8516 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5771 2.9627 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5070 4.2417 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7988 3.4876 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2454 1.7894 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4907 2.9876 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 25 1 0 0 0 0
2 23 1 0 0 0 0
2 58 1 0 0 0 0
3 23 2 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 36 1 0 0 0 0
12 18 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 24 2 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
27 29 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 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5R,9S,10R,13R,15S)-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C25H36O4/c1-15(2)13-20(26)29-21-16(3)17-7-8-19-23(4)10-6-11-24(5,22(27)28)18(23)9-12-25(19,21)14-17/h13,17-19,21H,3,6-12,14H2,1-2,4-5H3,(H,27,28)/t17-,18+,19-,21+,23-,24-,25-/m1/s1
4.3 InChlKey
ZNAQRFWUMXTQHU-YMDBRDODSA-N
4.4 Canonical SMILES
CC(=CC(=O)O[C@H]1C(=C)[C@@H]2CC[C@H]3[C@]1(C2)CC[C@H]4[C@]3(CCC[C@@]4(C)C(=O)O)C)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
