3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
2.3093 0.6182 -0.9245 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5755 -0.8784 0.6252 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3596 -0.0111 -1.9739 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6604 -2.0646 -1.3458 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 2.0109 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8856 -0.3718 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3178 2.7930 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 2.4148 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3048 0.5194 1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9149 0.3876 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7334 2.7030 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3258 2.3226 1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6643 1.1655 1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 1.0336 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5990 3.1190 1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6945 1.9223 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2754 -0.2405 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0835 -1.7165 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3885 -1.4574 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2828 -2.1738 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6595 -1.9120 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3974 -3.3276 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7993 -3.0743 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6685 -3.7820 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7388 2.2016 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5796 -1.2220 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1362 2.4076 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1694 3.8462 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6173 3.4511 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0079 1.8082 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3286 -0.0690 2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5454 1.2957 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 -0.2252 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1409 1.1648 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0400 1.6761 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6064 3.3422 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5164 2.6985 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4838 1.2731 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9016 1.8509 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4409 0.3907 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0283 0.2517 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2394 1.6298 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3943 4.1888 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9074 2.9778 2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7025 2.3134 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0218 2.7869 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5618 -1.3923 -0.3417 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4790 -3.8838 1.1031 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7889 -3.4302 0.9999 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7775 -4.6874 1.7249 H 1 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 17 1 0 0 0 0
2 6 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 24 2 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
M ISO 4 47 2 48 2 49 2 50 2
4. 国际命名与标识
4.1 IUPAC Name
dicyclohexyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
4.2 InChl
InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2/i7D,8D,13D,14D
4.3 InChlKey
VOWAEIGWURALJQ-ZZRPVTOQSA-N
4.4 Canonical SMILES
C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)OC2CCCCC2)C(=O)OC3CCCCC3)[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
