3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
0.1094 -1.0344 -1.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1333 0.2356 0.4699 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3531 -2.1211 0.4402 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9490 -2.2612 -2.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 3.4774 -1.1905 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1636 -1.2742 -1.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3329 -2.1578 1.6301 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 0.0612 0.3667 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6259 1.4768 0.1386 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7925 -1.1822 0.0309 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2909 -0.1507 -0.5254 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7712 2.6493 0.7397 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0636 1.5170 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2476 -0.9540 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4954 -0.7242 0.2323 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7808 0.2705 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3468 -1.5526 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6355 0.8021 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4868 2.9449 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7954 -0.4659 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5266 3.9816 0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8647 2.1205 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8288 2.5885 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3557 -1.8217 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8730 0.7942 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1673 0.7242 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4782 -1.0501 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3499 -2.7141 1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0683 -4.1796 1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6726 0.0251 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7158 1.6256 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5029 -2.0103 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5707 0.7625 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4618 2.3752 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0147 1.6306 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6201 2.3690 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5637 -0.2557 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3072 3.9364 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9915 4.2584 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8472 4.7941 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5955 2.9365 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4109 2.0322 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6577 1.8415 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1897 3.4889 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3432 -2.8755 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5341 1.6438 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5740 0.8509 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4650 -0.1204 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8465 -0.1263 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3783 0.6175 1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7335 1.6286 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5386 -1.2562 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1208 -4.3268 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0387 -4.6456 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8659 -4.6487 1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 27 1 0 0 0 0
3 15 1 0 0 0 0
3 28 1 0 0 0 0
4 17 2 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 24 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
19 23 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 27 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,8R,11R,12S,18R,19R)-14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.03,7.08,19]nonadeca-3(7),5-dien-12-yl] acetate
4.2 InChl
InChI=1S/C22H26O7/c1-10-13-9-15-12(6-8-27-15)17-16(13)18(29-21(17)26)19(28-11(2)23)20(25)22(3,4)7-5-14(10)24/h6,8,10,13,16-19H,5,7,9H2,1-4H3/t10-,13-,16-,17+,18-,19+/m1/s1
4.3 InChlKey
VEFFCERDQGCCMJ-YRSWNBETSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]2CC3=C(C=CO3)[C@H]4[C@@H]2[C@H]([C@@H](C(=O)C(CCC1=O)(C)C)OC(=O)C)OC4=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
