3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-0.6562 1.4389 -1.2968 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5050 -3.1099 1.8843 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1527 3.3919 1.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5621 -1.9155 -1.9251 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4722 -0.3760 0.0683 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2362 1.1954 0.2248 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9582 -0.8251 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0420 1.9870 -0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5586 0.0850 -1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4902 1.5598 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8624 -1.2390 1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2646 1.5219 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6594 1.7447 1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 -0.8530 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9338 -2.2653 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2430 -2.2290 0.7913 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2513 1.9721 0.9525 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7400 1.6565 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4864 -1.4972 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1675 0.1759 0.5028 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2422 -0.7361 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0765 -0.3329 -0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9861 -1.3383 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8123 -0.0119 -1.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9069 -0.6370 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0037 3.0622 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5739 1.8805 -1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0247 -0.0747 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6041 -0.1871 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9488 2.1446 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0679 1.7796 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4612 -0.6065 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6327 -1.8253 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7339 1.6762 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4069 2.8088 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1661 1.2509 2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9484 -1.1002 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9993 0.1028 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6675 -1.6112 1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2609 -2.3379 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9313 -2.5724 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6049 -2.9967 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1018 -2.8494 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9753 1.5630 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0729 2.2328 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3197 2.0802 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1929 0.0430 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0761 -0.6417 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6594 -2.5755 2.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4520 3.7569 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6072 0.7220 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6428 -0.4688 -2.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 16 1 0 0 0 0
2 49 1 0 0 0 0
3 17 1 0 0 0 0
3 50 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4R,9R,11S,13R)-2,11-dihydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione
4.2 InChl
InChI=1S/C20H28O4/c1-11-12-8-13(17(11)23)14(21)10-16-19(2,3)6-5-7-20(16,4)18(24)15(22)9-12/h8,12,14-16,21-22H,1,5-7,9-10H2,2-4H3/t12-,14+,15-,16+,20+/m0/s1
4.3 InChlKey
MVMJWFDNKYVKQT-SBFGLHDKSA-N
4.4 Canonical SMILES
C[C@@]12CCCC([C@H]1C[C@H](C3=C[C@@H](C[C@@H](C2=O)O)C(=C)C3=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
