3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-3.0173 -1.9358 0.7072 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3522 2.6513 -0.1316 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3335 -2.0066 -1.1580 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4974 -2.9634 1.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0906 4.5572 -0.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7044 1.4289 -0.7056 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2019 0.2543 0.5484 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9742 1.1926 0.7266 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7735 -0.1479 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9909 -1.0908 1.2244 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3205 0.4893 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0846 2.4588 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8984 1.6240 2.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4864 -0.8950 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4836 -1.4467 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6509 -1.7513 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7785 -0.4769 -1.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8195 0.8594 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4200 1.2455 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 3.3322 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7211 -1.4949 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6536 0.6608 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7995 -0.7157 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1041 -1.3784 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7093 -2.0669 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9994 -2.3843 -1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0402 0.7343 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 -1.0190 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9470 3.0557 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2180 2.2354 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8119 2.1487 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0554 2.2973 2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 0.7676 2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1479 -1.3373 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3117 -0.7509 -2.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1303 0.3650 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3759 1.8272 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3212 0.4927 -2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6041 1.0267 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8382 -2.5706 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8413 -0.6308 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4114 2.3560 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0943 -2.9042 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7059 -2.4599 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8101 -1.3579 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3557 -3.2348 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5895 -1.9036 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9885 -2.7804 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 20 2 0 0 0 0
6 22 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 19 2 0 0 0 0
12 20 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 21 2 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S,10S,14R)-4-hydroxy-9,11,11-trimethyl-3-propan-2-yl-6,13-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16)-triene-7,12,15-trione
4.2 InChl
InChI=1S/C20H22O6/c1-8(2)9-6-10-12-15(13(9)22)25-11(21)7-20(12,5)17-16(14(10)23)26-18(24)19(17,3)4/h6,8,16-17,22H,7H2,1-5H3/t16-,17+,20+/m0/s1
4.3 InChlKey
BRVFBXOJAHGUQS-SQGPQFPESA-N
4.4 Canonical SMILES
CC(C)C1=C(C2=C3C(=C1)C(=O)[C@H]4[C@@H]([C@@]3(CC(=O)O2)C)C(C(=O)O4)(C)C)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
