3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 88 0 1 0 0 0 0 0999 V2000
1.5449 -0.9734 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5546 -2.2559 1.9621 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5612 3.2448 0.0518 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2269 1.0376 2.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6216 1.6558 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2457 -0.0003 -2.4399 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9726 1.7020 -2.2794 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1870 0.8529 0.9639 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9152 -0.1716 1.3165 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3224 0.4391 1.3629 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4342 -0.0584 1.0854 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6630 1.0306 -0.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1555 -0.9334 2.3122 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3669 -0.8749 2.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1181 1.3861 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5392 1.9755 -0.5855 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1394 1.5893 -0.1190 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3545 -0.6235 1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2968 2.0176 1.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8984 -2.2277 0.5788 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7373 0.6839 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7850 -0.1036 1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0705 0.4640 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3939 2.8201 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 -3.3545 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4685 2.0215 -1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4037 0.9671 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0624 -0.0425 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5505 -3.3577 -1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4889 -4.7113 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4536 1.5203 -2.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3294 0.4572 -1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8813 -4.5090 -2.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 -5.8604 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1877 -5.8550 -1.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3247 1.9719 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6101 2.6950 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7263 1.6809 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9902 3.6999 -1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9457 -0.9388 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3519 1.2372 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6376 0.1681 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6883 -0.6415 3.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5822 -0.2825 3.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8049 -1.8695 2.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0218 0.5771 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6157 2.1524 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7104 2.1607 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2601 -1.5076 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1518 -0.9585 2.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6420 1.6826 2.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6519 2.5291 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0079 2.7741 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9859 -2.3476 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4715 -0.9236 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9454 0.6647 2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9362 3.7297 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4680 3.0311 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0094 2.6880 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0930 -3.1833 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8721 2.8216 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8916 3.8052 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7370 1.5778 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6217 0.0188 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6962 -0.8467 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6393 -3.4402 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2538 -2.4134 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1473 -4.7299 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5740 -4.8750 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6399 1.8863 -3.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2041 -4.3504 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2193 -4.5175 -3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1153 -6.8154 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 -5.7805 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6391 -6.6486 -2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2558 -6.0789 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4363 3.2565 0.1504 H 1 0 0 0 0 0 0 0 0 0 0 0
8.6570 2.1796 -0.2666 H 1 0 0 0 0 0 0 0 0 0 0 0
7.4594 0.9742 0.2372 H 1 0 0 0 0 0 0 0 0 0 0 0
7.9179 1.0974 -1.4636 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1749 4.4109 -2.0332 H 1 0 0 0 0 0 0 0 0 0 0 0
7.8802 4.2677 -1.5698 H 1 0 0 0 0 0 0 0 0 0 0 0
7.2012 3.2018 -2.8131 H 1 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 62 1 0 0 0 0
4 21 2 0 0 0 0
5 27 1 0 0 0 0
5 36 1 0 0 0 0
6 32 2 0 0 0 0
7 36 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 40 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 26 1 0 0 0 0
18 22 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 25 1 0 0 0 0
20 54 1 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 28 2 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
25 60 1 0 0 0 0
26 31 2 0 0 0 0
26 61 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 32 1 0 0 0 0
28 65 1 0 0 0 0
29 33 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 34 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 32 1 0 0 0 0
31 70 1 0 0 0 0
33 35 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 35 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 77 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
M ISO 7 77 2 78 2 79 2 80 2 81 2 82 2 83 2
4. 国际命名与标识
4.1 IUPAC Name
[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoate
4.2 InChl
InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1/i1D3,2D3,18D
4.3 InChlKey
LUKZNWIVRBCLON-BLMCDVGZSA-N
4.4 Canonical SMILES
CC(C)C(=O)OCC(=O)C12C(CC3C1(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)OC(O2)C6CCCCC6
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)O[C@H](O2)C6CCCCC6)C([2H])([2H])[2H]
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
