3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-1.8373 -0.2224 1.8819 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6946 -0.9544 -1.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1857 -2.5079 0.4415 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 2.5783 0.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6646 0.7091 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5421 -0.2843 -1.1857 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2743 0.9398 -0.3377 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6049 -1.6903 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8308 0.3282 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0779 1.6002 -2.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9689 0.8075 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3845 -0.3861 -0.5582 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5930 0.5193 0.7067 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2995 -2.4662 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6095 -0.0805 -1.4650 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9655 1.3649 -1.1175 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8582 1.3567 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1623 -1.9074 -0.3543 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7849 0.9866 1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2172 -2.2804 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3826 1.4560 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3289 1.8339 -1.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6123 0.8766 3.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4601 -2.5771 1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1322 -0.2757 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.7360 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9065 -1.7319 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3950 -2.2039 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6117 -0.1519 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2607 1.2246 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5741 -0.3636 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5200 2.5277 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2300 1.8698 -2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8196 1.0934 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8004 0.5335 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5182 0.0064 -1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5378 -3.5386 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9048 -2.2339 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3478 -0.1955 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1986 2.0312 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8090 2.3741 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7437 0.8873 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2719 -2.3835 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1461 1.2598 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4037 1.7409 -2.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4843 2.8860 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1310 0.3934 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0520 1.6634 3.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5672 0.9850 3.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1908 -0.0943 3.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3765 -0.8064 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0399 -3.4696 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3110 -2.5057 2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4390 -2.9072 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 47 1 0 0 0 0
2 15 1 0 0 0 0
2 51 1 0 0 0 0
3 18 1 0 0 0 0
3 52 1 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 19 2 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 20 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3Z,5R,7S,11S,12R,13S,14S)-1,11,13-trihydroxy-3,6,6,14-tetramethyl-10-methylidenetricyclo[10.3.0.05,7]pentadec-3-en-2-one
4.2 InChl
InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8-/t12-,13-,14+,15-,16+,17-,20+/m0/s1
4.3 InChlKey
SDBITTRHSROXCY-ORCCYPRRSA-N
4.4 Canonical SMILES
C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(\C2=O)/C)O)O
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
