3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-0.3541 1.7957 0.2218 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0834 -0.5841 -0.4976 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4113 2.0152 -1.8345 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8193 1.7422 0.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2790 -2.9177 0.9352 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8690 2.6200 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4987 1.3481 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5263 2.9183 -0.0132 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7938 0.9618 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5058 -1.6021 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2087 -0.4267 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2251 -2.7551 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1207 4.1703 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1643 -2.4585 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9610 0.2744 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7809 -2.2497 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3995 -1.0186 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 1.4623 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0389 -1.2645 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2729 0.4959 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2125 -2.0845 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5199 -1.8652 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0486 -0.5776 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5543 3.4657 0.5404 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7091 2.4814 1.7464 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6824 1.4692 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7866 0.5266 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6960 3.0524 -1.0889 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6831 0.9571 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5943 1.6690 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1642 -1.9474 1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5772 -1.2642 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1545 -3.0452 -0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 -3.6276 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3320 4.0459 1.6317 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0809 4.3665 0.0750 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5216 5.0461 0.4319 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1199 -3.3210 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4782 -1.6002 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4605 -2.9556 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3103 -0.5731 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8373 -3.1057 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0649 -0.4130 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1826 2.4120 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7574 -3.7348 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 11 2 0 0 0 0
3 18 2 0 0 0 0
4 20 1 0 0 0 0
4 44 1 0 0 0 0
5 22 1 0 0 0 0
5 45 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 19 2 3 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
23 43 1 0 0 0 0
M ISO 6 24 2 25 2 28 2 35 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
4,5,5-trideuterio-16,18-dihydroxy-4-(trideuteriomethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
4.2 InChl
InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/i1D3,6D2,12D
4.3 InChlKey
MBMQEIFVQACCCH-ZJAMSSKDSA-N
4.4 Canonical SMILES
CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1
4.5 lsomeric SMILES
[2H]C1(CCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)OC1([2H])C([2H])([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
