3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
1.4356 -1.9148 -1.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 1.4719 0.6097 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3003 0.5439 -0.3903 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8928 -0.1155 0.8623 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3647 3.6438 -0.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3166 0.9236 1.5703 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0188 0.6387 0.7251 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5970 0.0374 -0.3152 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9739 -0.0361 -0.1395 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0643 -1.4512 -0.3677 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3285 -1.5368 -0.2819 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0821 -2.2189 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7985 0.9186 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1936 0.7667 0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 0.7506 -1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4537 -1.7748 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3118 0.9785 -0.7091 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5939 -1.8871 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0528 -0.3735 -0.9226 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2103 -0.7190 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6308 0.4466 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8035 -1.3186 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5495 -0.2303 -1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6631 -0.9430 1.1661 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9535 -3.0050 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8448 -1.6167 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5256 0.0843 0.4473 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6604 0.6003 -2.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2460 -1.5707 -1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8815 -0.8877 2.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9966 -0.9893 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4113 -0.0504 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5373 2.8313 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5676 0.2257 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4331 0.8289 -1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7838 3.2024 2.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8971 0.5555 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5817 1.1526 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6149 2.0383 -1.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1976 0.2453 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0702 -1.7549 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0344 -2.1153 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 -3.2852 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6708 0.6654 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3912 1.9279 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0825 1.8508 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6529 0.5126 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6168 0.2944 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7922 1.8118 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1481 0.6967 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7098 1.6973 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4647 -2.5668 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5942 -0.8417 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1895 1.2149 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6133 -2.8703 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0397 -1.9225 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9189 -3.3660 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3575 -3.7423 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6363 -2.4713 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2628 1.1047 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6883 0.5826 -3.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4448 1.6610 -2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0015 0.2141 -3.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2918 -1.4015 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7437 -2.0843 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2851 -2.2668 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7509 0.1207 3.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1885 -1.5563 3.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8944 -1.2130 2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5882 -1.3819 2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5864 -1.0805 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4199 0.2531 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2157 1.2106 -2.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9881 2.7964 2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7848 4.2917 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7581 2.8230 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5533 1.4930 -1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2962 2.4150 -2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8099 2.9041 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 55 1 0 0 0 0
2 17 1 0 0 0 0
2 33 1 0 0 0 0
3 23 1 0 0 0 0
3 34 1 0 0 0 0
4 27 1 0 0 0 0
4 37 1 0 0 0 0
5 33 2 0 0 0 0
6 34 2 0 0 0 0
7 37 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 40 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 17 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 21 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 20 1 0 0 0 0
16 25 2 0 0 0 0
17 19 1 0 0 0 0
17 51 1 0 0 0 0
18 22 2 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 53 1 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
21 54 1 0 0 0 0
22 26 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
24 27 1 0 0 0 0
24 30 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 31 2 0 0 0 0
26 59 1 0 0 0 0
27 32 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 34 1 0 0 0 0
31 70 1 0 0 0 0
32 35 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 36 1 0 0 0 0
35 38 2 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,9S,10R,12S,13R,18R)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-10-yl] acetate
4.2 InChl
InChI=1S/C32H40O7/c1-17-8-10-24(38-29(17)35)19(3)22-12-13-31(7)23(18(22)2)16-32(36)15-21-9-11-27(34)39-30(5,6)28(21)25(14-26(31)32)37-20(4)33/h8-9,11-12,15,19,23-26,28,36H,2,10,13-14,16H2,1,3-7H3/t19-,23+,24-,25-,26+,28+,31-,32-/m1/s1
4.3 InChlKey
VPYOIPWGVNGDBV-XVLJLTBWSA-N
4.4 Canonical SMILES
CC1=CCC(OC1=O)C(C)C2=CCC3(C4CC(C5C(=CC4(CC3C2=C)O)C=CC(=O)OC5(C)C)OC(=O)C)C
4.5 lsomeric SMILES
CC1=CC[C@@H](OC1=O)[C@H](C)C2=CC[C@]3([C@@H]4C[C@H]([C@@H]5C(=C[C@]4(C[C@H]3C2=C)O)C=CC(=O)OC5(C)C)OC(=O)C)C
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
