3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-0.5568 0.7945 0.7168 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2228 -2.7296 -0.6221 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6241 -0.2515 -0.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8916 -1.1136 2.8994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6375 0.4154 1.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6171 0.2014 -0.5606 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8875 1.1175 -1.5122 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8440 1.7163 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8977 -0.7034 0.4040 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4076 1.3212 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 -1.0130 -0.6880 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5775 0.0668 -1.8217 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4043 -0.6169 0.5629 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8800 -1.5815 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3217 2.5851 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1740 2.2131 -1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4918 -0.2136 1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3006 -2.2210 -1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8231 -1.1837 0.2301 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1471 -1.1755 1.9118 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0326 -0.4983 -3.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3512 -0.4080 2.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5313 -2.3182 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2512 0.1589 3.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5483 -3.3547 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4952 0.4891 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2637 1.4102 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0740 0.8128 -1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1336 2.7240 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3098 3.3560 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4202 -0.3727 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2308 1.1034 -2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6856 -1.4255 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0875 1.7382 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1706 2.1029 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4458 0.4342 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0323 2.5946 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2097 3.6162 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3531 2.2805 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5479 1.5975 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0786 3.2403 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9261 2.1981 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2884 0.3264 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0833 -2.9258 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3520 -1.5632 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3996 -2.2384 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9891 -1.0250 -3.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1441 0.3061 -3.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2940 -1.1943 -3.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1692 0.9639 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4589 0.9125 3.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1782 0.6458 4.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0403 -0.6366 4.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4416 -2.8959 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1664 -4.0912 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8404 -3.8887 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2453 -0.2100 2.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4267 0.2930 -2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7965 0.0953 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6315 1.5793 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6781 3.4240 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9664 3.7952 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7118 4.1642 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6126 2.6820 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 50 1 0 0 0 0
2 14 2 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 20 1 0 0 0 0
4 57 1 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 32 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
12 21 1 0 0 0 0
12 36 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 22 2 0 0 0 0
17 43 1 0 0 0 0
18 23 2 0 0 0 0
18 44 1 0 0 0 0
19 23 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 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 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C25H34O5/c1-8-12(2)22(28)30-21-14(4)11-24-15(5)10-17-18(23(17,6)7)16(20(24)27)9-13(3)19(26)25(21,24)29/h8-9,11,15-19,21,26,29H,10H2,1-7H3/b12-8-/t15-,16-,17-,18+,19-,21+,24+,25+/m1/s1
4.3 InChlKey
UQOWJJGOQJONCI-IOJPPDBGSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)C)O)O)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)C)O)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
