3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
0.6403 -0.2172 -1.9488 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2502 0.0372 2.4532 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0740 -2.4836 -1.2500 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7716 1.3939 -1.8867 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6156 -0.1322 0.6785 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6513 1.2761 0.0943 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5891 0.2098 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3067 -0.7842 0.4438 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5555 1.7886 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6617 0.7892 0.3422 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1446 2.0411 -0.2066 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3110 -0.2249 -0.6925 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2744 0.0090 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2981 -0.3408 -1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0492 0.2356 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9427 -2.1928 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8986 1.1946 1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4605 -1.7450 -0.1772 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7415 0.3641 -0.9070 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2953 3.1540 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3049 -2.6190 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0265 0.9831 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6720 -4.0549 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4099 1.3185 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9918 -0.2691 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0525 2.0597 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0952 -0.6851 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4135 1.1890 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9221 2.7484 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 2.4863 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2806 -0.6126 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8776 -1.2618 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6479 0.3670 -2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5896 0.8323 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4664 -0.7769 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2474 0.6748 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6893 -2.8680 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8761 1.6518 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1933 -1.7301 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4815 -0.3894 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7955 2.7899 1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6770 3.5652 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8816 3.9917 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7729 0.6533 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8916 -4.5899 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1332 -4.5960 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5547 -4.0978 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4268 1.7753 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8652 2.0238 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0267 0.4151 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0365 -2.4561 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4994 2.2372 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 44 1 0 0 0 0
2 13 2 0 0 0 0
3 18 1 0 0 0 0
3 51 1 0 0 0 0
4 19 1 0 0 0 0
4 52 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
11 20 1 0 0 0 0
11 30 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 21 2 0 0 0 0
16 37 1 0 0 0 0
17 22 2 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,5S,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
4.2 InChl
InChI=1S/C20H28O4/c1-9-6-12-14-13(18(14,4)5)7-11(3)19(17(12)23)8-10(2)16(22)20(19,24)15(9)21/h6,8,11-16,21-22,24H,7H2,1-5H3/t11-,12+,13-,14+,15-,16+,19+,20+/m1/s1
4.3 InChlKey
FOSYZKSOJUQLTD-NHPMXQBPSA-N
4.4 Canonical SMILES
CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)C
4.5 lsomeric SMILES
C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)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
