3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 0 0 0 0 0 0999 V2000
-1.6855 -1.5481 -0.2424 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9010 1.4285 0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3490 -1.2635 1.3231 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1571 -0.0752 1.5368 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 -2.9880 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6847 1.3656 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5314 -3.5834 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2566 1.7737 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6024 -2.9393 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1706 0.9799 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9094 -3.6142 -1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3085 -3.1686 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7477 2.2213 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9143 -0.1109 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5904 0.5873 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4412 1.3693 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6030 -0.8068 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1830 0.8136 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7581 1.1372 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4595 2.7011 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7765 2.4693 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6272 3.2512 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8410 -1.9139 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8009 1.4974 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8105 -3.4499 -1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5121 -4.6628 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1089 2.8411 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1209 1.6717 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5684 -3.4086 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3977 -3.0671 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2549 -0.0877 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2463 1.1319 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6215 -3.4736 -2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 -3.1519 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0089 -4.6895 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3381 -2.8193 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6886 -2.5945 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 -4.2218 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6077 3.2798 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7534 1.9333 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6964 2.1145 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9617 -0.3855 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3137 -0.7681 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6766 -0.3290 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6604 0.5388 -0.6001 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5855 3.3409 -0.1841 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6857 2.8977 -1.3289 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6427 4.2891 -1.1217 H 1 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 10 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 11 1 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 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 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
M ISO 4 45 2 46 2 47 2 48 2
4. 国际命名与标识
4.1 IUPAC Name
bis(3-methylbutyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
4.2 InChl
InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3/i5D,6D,7D,8D
4.3 InChlKey
JANBFCARANRIKJ-KDWZCNHSSA-N
4.4 Canonical SMILES
CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)OCCC(C)C)C(=O)OCCC(C)C)[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
