3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-1.1336 1.5852 -1.9922 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8064 -2.3284 -1.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1559 2.8752 -0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2088 4.0111 -1.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6794 -0.2126 -0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5332 1.8326 1.7169 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0156 -2.7965 -1.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8033 0.4393 1.8429 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1383 -1.0811 1.3510 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0993 -0.0929 -0.6671 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0730 0.7094 0.2297 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3959 -0.0890 0.6457 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3534 0.4187 -0.4376 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0860 2.0033 -0.6193 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1341 -1.5844 -0.3712 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7129 -1.2356 -0.3706 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5323 1.9572 -0.7048 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5523 0.2776 -2.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 2.7576 -0.3525 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5245 -2.2150 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3614 -0.4742 -1.1791 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6686 0.7906 0.7627 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1181 -0.7032 2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0498 -1.9381 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1032 2.3418 -2.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1128 -1.9662 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9075 -0.0132 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0474 -1.3754 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2757 -3.2738 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9395 -0.5676 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3696 -0.2025 0.9409 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4982 0.1694 2.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2690 -1.3864 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6364 1.3671 2.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5970 0.9635 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5116 0.3265 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1828 -1.7472 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8729 -0.7552 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3068 2.2989 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2571 0.2962 -2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2996 -0.3893 -2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2901 3.0121 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6005 -3.0347 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5935 -2.6999 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3531 -0.2728 -2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8975 1.2453 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2165 -1.3155 2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9845 0.0893 2.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9379 -1.3366 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0534 1.8402 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4135 2.1243 -2.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3259 3.4143 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1141 3.0693 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6036 4.4698 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9969 -1.8762 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3059 2.4162 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6401 -4.0430 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0554 -3.2115 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3132 -3.6120 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6665 0.6679 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2190 -0.6814 3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5454 0.4046 2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1895 -1.6413 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3175 -1.1555 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9904 -2.2780 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8783 2.2352 2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8166 1.6405 3.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5685 1.1557 2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 14 1 0 0 0 0
3 53 1 0 0 0 0
4 19 1 0 0 0 0
4 54 1 0 0 0 0
5 21 1 0 0 0 0
5 30 1 0 0 0 0
6 22 1 0 0 0 0
6 56 1 0 0 0 0
7 26 2 0 0 0 0
8 27 2 0 0 0 0
9 30 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 26 1 0 0 0 0
21 45 1 0 0 0 0
22 27 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
27 28 1 0 0 0 0
28 55 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 60 1 0 0 0 0
32 34 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4S,6R,7S,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 2-methylbutanoate
4.2 InChl
InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3/t10?,12-,13+,15-,16-,17-,18?,19-,22?,23-,24?,25-/m1/s1
4.3 InChlKey
GCIFFNDSOLTCAI-DXMFCDSTSA-N
4.4 Canonical SMILES
CCC(C)C(=O)O[C@@H]1[C@H]2[C@H](C([C@@]3(C4C2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)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
