3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-6.3702 -0.9696 1.3656 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1005 -4.1440 -0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4444 2.5170 -1.4025 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3398 2.0849 1.0529 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 1.9942 1.9226 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0485 0.9196 -0.6133 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 0.8068 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6835 -0.5122 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2888 -0.4320 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1220 1.6541 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6126 1.2014 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2972 -1.7735 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5031 -1.5957 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1709 3.1308 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3403 1.4638 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5093 -2.9255 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1277 -2.8351 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5806 0.8645 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0134 1.7938 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7321 0.6738 1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6014 0.4887 -1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9042 0.1070 1.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7736 -0.0782 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9249 -0.2690 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5227 -4.1655 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2625 0.3388 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8370 1.9447 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 -1.7865 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5805 -1.5675 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4593 3.6071 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1567 3.5351 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9450 3.4418 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4797 -3.7370 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9451 0.9648 1.8119 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4937 0.6301 -2.1979 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.0083 -0.0356 2.6938 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.5602 -0.3673 -1.3176 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8222 -5.2134 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8664 -3.6436 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0024 -3.7882 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5904 2.4671 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 16 1 0 0 0 0
2 25 1 0 0 0 0
3 15 2 0 0 0 0
4 19 1 0 0 0 0
4 41 1 0 0 0 0
5 19 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 19 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 16 2 0 0 0 0
12 28 1 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
M ISO 4 34 2 35 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
2-[1-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
4.2 InChl
InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)/i3D,4D,5D,6D
4.3 InChlKey
CGIGDMFJXJATDK-LNFUJOGGSA-N
4.4 Canonical SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1C(=O)N2C(=C(C3=C2C=CC(=C3)OC)CC(=O)O)C)[2H])[2H])Cl)[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
