3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-0.1097 1.5551 -0.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 -1.4486 -0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2316 0.9016 -2.2658 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6969 -1.5366 -1.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1945 1.4457 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0357 0.3865 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2715 1.4165 -1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3129 -2.7534 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4880 1.7726 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0709 -3.1374 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3981 2.7062 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0806 0.5877 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0946 1.2674 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8488 -0.9417 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4431 2.9075 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2843 1.8482 1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1623 0.7862 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2610 -3.8102 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9445 3.0902 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1670 -2.8213 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2933 1.1174 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 -4.1671 1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0755 3.4216 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4533 -3.1781 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7499 2.4351 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6435 -3.8511 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1854 2.0769 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3450 0.3847 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3787 -2.7491 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0451 -3.4762 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7533 3.5427 0.1500 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7428 -0.2294 1.3636 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6022 3.8891 1.7466 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0978 2.0049 2.3525 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8131 -0.2416 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5849 -4.0599 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4264 3.8679 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0317 -2.2949 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8173 0.3495 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6957 -4.6903 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4307 4.4477 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 -2.9302 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6302 2.6932 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6453 -4.1280 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 11 2 0 0 0 0
5 13 1 0 0 0 0
6 12 2 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 17 2 0 0 0 0
9 19 1 0 0 0 0
10 18 2 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 23 2 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 25 2 0 0 0 0
21 39 1 0 0 0 0
22 26 2 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
M ISO 4 31 2 32 2 33 2 34 2
4. 国际命名与标识
4.1 IUPAC Name
dibenzyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
4.2 InChl
InChI=1S/C22H18O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2/i7D,8D,13D,14D
4.3 InChlKey
UCVPKAZCQPRWAY-ZZRPVTOQSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)OCC3=CC=CC=C3
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)[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
