3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
2.2433 -3.7572 1.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5295 -1.8817 -2.6301 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8506 3.6684 -0.5734 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6886 2.8430 1.1549 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 -1.8752 0.2096 C 1 0 1 0 0 0 0 0 0 0 0 0
-0.2143 -1.3321 -0.3886 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7714 -0.8927 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4103 -1.4624 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9674 -3.2628 0.8577 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.5703 -1.9933 -1.7326 C 1 0 0 0 0 0 0 0 0 0 0 0
2.5071 0.2599 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5591 -0.5285 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8316 1.4468 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5937 0.7417 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8616 0.1369 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5853 -0.9365 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5105 2.5109 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6546 1.6041 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5404 1.2008 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6463 -0.0743 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8650 2.3880 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6809 1.1962 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8553 -1.9930 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0601 -0.2724 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4897 -1.4152 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0168 -0.5000 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7809 -2.4960 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0820 -1.2583 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3370 -3.2202 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5337 -3.9772 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8049 -3.0548 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4232 -1.4998 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7797 1.5578 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7957 1.0662 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3982 -0.7838 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5758 -1.9259 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0986 -4.6312 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2647 -2.3132 -3.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5948 1.1048 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4463 -0.3926 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4053 3.2093 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5132 1.8582 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4721 4.2950 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4911 3.3033 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 37 1 0 0 0 0
2 10 1 0 0 0 0
2 38 1 0 0 0 0
3 17 1 0 0 0 0
3 43 1 0 0 0 0
4 18 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
M ISO 3 5 13 9 13 10 13
4. 国际命名与标识
4.1 IUPAC Name
2,3-bis[(3-hydroxyphenyl)methyl](1,2,4-13C3)butane-1,4-diol
4.2 InChl
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/i11+1,12+1,15+1
4.3 InChlKey
DWONJCNDULPHLV-IPDAJEFHSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)O)CC(CO)C(CC2=CC(=CC=C2)O)CO
4.5 lsomeric SMILES
C1=CC(=CC(=C1)O)CC([13CH2]O)[13CH](CC2=CC(=CC=C2)O)[13CH2]O
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
