3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-2.6990 -1.4672 1.6839 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2926 -2.8960 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7120 -0.8174 -2.1474 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1506 0.6797 -0.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3507 -0.4305 -0.1288 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4855 0.8391 -0.4759 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9919 0.8167 0.1103 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6449 -0.5651 -0.2483 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0370 -0.2811 1.2545 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5776 -1.7331 -0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0714 0.8237 1.0133 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2707 2.1706 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7975 -1.7396 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 2.1562 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1740 -0.6940 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6006 -0.3670 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6677 0.3921 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0254 1.1430 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 1.8822 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9224 0.5978 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1650 1.7856 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7826 -1.7996 -0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5019 -1.0620 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9054 0.5659 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3437 0.8083 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5820 -0.6288 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3384 -0.0150 2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4319 -1.8400 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8269 0.8595 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7922 2.4110 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6032 3.0211 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2803 -2.6971 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 -1.7212 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8520 2.3888 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0480 2.9666 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7262 0.2973 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3813 1.9894 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0248 1.4414 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3712 2.8054 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7238 2.5977 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3556 -2.7844 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8667 -1.8829 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6206 -1.5793 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1944 -0.2942 2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5834 -1.1851 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0345 -2.0065 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1443 -1.2656 2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7626 -3.6724 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6426 1.1071 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2124 0.1774 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 47 1 0 0 0 0
2 10 1 0 0 0 0
2 48 1 0 0 0 0
3 16 2 0 0 0 0
4 20 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 16 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 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 17 1 0 0 0 0
17 24 2 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 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
(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,15-dione
4.2 InChl
InChI=1S/C20H26O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h7-8,11-13,15,17,22,24H,1,5-6,9H2,2-4H3/t11-,12-,13+,15+,17+,19-,20-/m0/s1
4.3 InChlKey
CNTXARLHZHVLRV-MJTHGBBVSA-N
4.4 Canonical SMILES
CC1(C2CC(C34C(C2(C=CC1=O)C)CCC(C3O)C(=C)C4=O)O)C
4.5 lsomeric SMILES
C[C@@]12C=CC(=O)C([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)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
