3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-0.1222 1.7473 1.2204 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4218 1.1804 3.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4209 1.8800 -1.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7871 1.8888 -0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1946 -4.0697 1.1235 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3535 -1.1877 -2.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5754 -3.6176 -0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3175 4.0320 0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5971 -1.9004 -2.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1221 1.6411 0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0392 -0.5227 1.3073 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9833 -0.8078 0.0754 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5710 0.5789 -0.3599 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2591 0.9795 1.6781 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5246 1.4078 0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4053 -0.4673 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0168 0.5436 -0.8895 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2095 -1.4686 2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8333 0.7917 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0557 -1.8693 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7163 1.2111 -1.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2511 -1.6380 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2020 0.0700 0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4996 -1.1869 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1861 1.1985 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2544 0.6247 -0.6274 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0947 -0.2321 -2.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4976 -3.2663 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8271 -0.2847 1.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5476 2.4875 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3865 -0.3199 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1368 0.1953 -3.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9454 2.8754 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4963 2.3109 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6215 -0.4552 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4206 -1.2204 -2.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8094 3.7393 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7837 -5.4404 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3223 -1.4288 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3690 -1.1787 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5241 2.4858 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4009 1.1882 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6826 0.0379 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4929 -1.2257 3.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 -2.5121 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2038 -1.3949 2.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5176 -1.7019 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8891 -1.8995 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6962 0.6176 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0661 2.2160 -1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 1.3257 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6932 -2.3397 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 -2.1756 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1979 -0.9704 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1957 -2.0327 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9211 2.0043 3.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7527 0.8609 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4893 -1.1534 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4175 0.5451 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0655 -0.5304 2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8478 3.3002 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1759 -0.5301 -4.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1183 0.2280 -2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8787 1.1739 -3.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9630 0.0855 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7263 -1.4861 -2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9525 4.3711 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6681 4.0684 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0613 3.8281 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4152 -5.9682 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7418 -5.5153 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9153 -5.8978 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2962 -1.8763 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 56 1 0 0 0 0
3 17 1 0 0 0 0
3 34 1 0 0 0 0
4 26 1 0 0 0 0
4 33 1 0 0 0 0
5 28 1 0 0 0 0
5 38 1 0 0 0 0
6 27 2 0 0 0 0
7 28 2 0 0 0 0
8 33 2 0 0 0 0
9 36 1 0 0 0 0
9 39 1 0 0 0 0
10 34 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 27 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
20 28 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 29 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 30 2 0 0 0 0
26 31 1 0 0 0 0
26 57 1 0 0 0 0
27 32 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 33 1 0 0 0 0
30 61 1 0 0 0 0
31 35 1 0 0 0 0
31 36 2 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
34 37 1 0 0 0 0
35 39 2 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
39 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(6R,7R,11S,12S,13S,15S)-13-[(1R)-1-acetyloxy-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2-dien-12-yl]acetate
4.2 InChl
InChI=1S/C29H34O10/c1-15(30)24(37-16(2)31)27(4)14-29(34)28(5,20(27)12-21(32)35-6)18-7-9-26(3)19(23(18)39-29)11-22(33)38-25(26)17-8-10-36-13-17/h8,10-11,13,20,24-25,34H,7,9,12,14H2,1-6H3/t20-,24-,25-,26+,27-,28+,29-/m0/s1
4.3 InChlKey
KRYPAGFLOBJWAI-OHAIWLLTSA-N
4.4 Canonical SMILES
CC(=O)[C@@H]([C@]1(C[C@]2([C@@]([C@H]1CC(=O)OC)(C3=C(O2)C4=CC(=O)O[C@H]([C@@]4(CC3)C)C5=COC=C5)C)O)C)OC(=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
