3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
6.7091 2.2583 -0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7135 2.3756 0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8339 0.9493 0.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8747 0.6878 0.3863 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1127 -2.4468 0.6165 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0615 -2.0017 -1.3507 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0175 -0.6800 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0124 -0.5985 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0027 -0.3781 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2318 0.5275 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2238 0.6843 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5123 1.0784 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5196 1.1205 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0839 -1.3365 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0971 -1.4451 -0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 -1.2616 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6431 -1.0589 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5786 0.4218 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6042 0.2739 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 -1.2564 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1886 -1.0701 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3644 -0.7857 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3929 -1.0089 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5325 -0.5731 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5301 -0.5179 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5666 2.8646 -1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5518 3.1773 1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2696 0.4527 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2949 0.0314 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3930 1.0014 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3674 1.3307 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9351 -2.2778 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9510 -2.4486 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 -2.3239 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5760 -1.9080 -1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1861 -1.3076 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2288 -1.6789 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 0.4907 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5355 0.3097 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4417 0.3589 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4939 -0.0293 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1539 2.2432 -2.3755 H 1 0 0 0 0 0 0 0 0 0 0 0
4.8143 3.1416 -0.8267 H 1 0 0 0 0 0 0 0 0 0 0 0
5.9057 3.7959 -2.0392 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8849 2.7398 1.7999 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0382 3.3947 0.1061 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8920 4.1375 1.4510 H 1 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 26 1 0 0 0 0
2 13 1 0 0 0 0
2 27 1 0 0 0 0
3 18 1 0 0 0 0
3 40 1 0 0 0 0
4 19 1 0 0 0 0
4 41 1 0 0 0 0
5 20 2 0 0 0 0
6 21 2 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 18 2 0 0 0 0
13 19 2 0 0 0 0
14 22 2 0 0 0 0
14 32 1 0 0 0 0
15 23 2 0 0 0 0
15 33 1 0 0 0 0
16 24 2 0 0 0 0
16 34 1 0 0 0 0
17 25 2 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
M ISO 6 42 2 43 2 44 2 45 2 46 2 47 2
4. 国际命名与标识
4.1 IUPAC Name
(1E,6E)-1,7-bis[4-hydroxy-3-(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione
4.2 InChl
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+/i1D3,2D3
4.3 InChlKey
VFLDPWHFBUODDF-BQWNYRPNSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O
4.5 lsomeric SMILES
[2H]C(OC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC([2H])([2H])[2H])O)([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
