3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
-1.1762 1.3160 2.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 1.1963 1.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5043 0.1653 0.1684 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4285 0.2197 0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3411 -1.9444 0.2626 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 0.4480 0.9955 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0850 0.8883 1.8101 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1256 0.2071 -0.2900 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5029 -1.2048 0.1357 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0925 1.2755 0.8127 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9783 -0.9325 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5881 0.1722 -0.7268 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3558 1.0768 0.1540 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6756 -2.0959 -1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2038 -1.9639 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2746 0.4888 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9824 -1.1355 -1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9917 1.3899 -1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9967 -1.7396 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9179 1.3134 -1.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1121 -2.1312 -1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3715 -1.1937 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2477 1.5130 -2.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1606 2.6713 -1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 0.2909 2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5424 0.5429 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 2.3033 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7426 1.9884 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0499 -1.7377 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3582 -3.1246 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2889 -2.0195 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8383 -2.9981 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0162 -1.5521 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0102 -1.2528 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4279 0.5692 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8617 -2.7409 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3557 1.2100 -2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9859 1.3228 -1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 2.2985 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4523 -3.0228 -2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9348 2.2659 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7845 0.5622 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9874 1.8116 -3.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5567 3.4562 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1129 2.5303 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1782 3.0680 -2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 16 2 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 27 1 0 0 0 0
11 19 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
14 21 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4S,5R,10S,14S,17R)-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,12-diene-7,15-dione
4.2 InChl
InChI=1S/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3/t12-,13+,14+,15+,17+,18-,19-/m0/s1
4.3 InChlKey
NGMZHPQMBVXJMC-WSWCPBFLSA-N
4.4 Canonical SMILES
CC(C)[C@@H]1[C@@]23[C@H](O2)[C@@H]4[C@@H]5[C@@](C3=CC(=O)O1)(CC=C[C@@]5(C(=O)O4)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
