3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-6.3092 0.4921 -1.3645 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 -2.4557 1.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7935 4.5251 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6523 -1.3458 -1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5578 -1.4751 -1.9209 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1749 -0.7285 0.6144 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3898 -0.3882 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7508 0.8716 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4144 -1.3395 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3719 0.6497 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8452 -0.6355 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2321 2.1882 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5351 1.7260 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6143 -2.8026 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0543 -1.4011 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3303 3.2533 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0347 3.0226 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3500 -0.9350 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3031 -1.1917 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5217 -0.7688 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4030 -0.6605 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7463 -0.3280 -1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6276 -0.2195 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7992 -0.0533 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4019 0.2917 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1464 -1.3463 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2991 2.3722 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6038 1.5882 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9546 -3.3533 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6361 -3.1053 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4223 -3.1292 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7313 3.8573 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7098 -0.9817 -1.8073 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2802 -0.7839 2.2032 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8657 -0.2031 -2.6914 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4389 -0.0085 1.3207 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7638 4.5025 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9398 -1.7054 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 15 2 0 0 0 0
3 16 1 0 0 0 0
3 37 1 0 0 0 0
4 19 1 0 0 0 0
4 38 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 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
11 19 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 16 2 0 0 0 0
12 27 1 0 0 0 0
13 17 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
17 32 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 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
M ISO 4 33 2 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
2-[1-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid
4.2 InChl
InChI=1S/C18H14ClNO4/c1-10-14(9-17(22)23)15-8-13(21)6-7-16(15)20(10)18(24)11-2-4-12(19)5-3-11/h2-8,21H,9H2,1H3,(H,22,23)/i2D,3D,4D,5D
4.3 InChlKey
KMLNWQPYFBIALN-QFFDRWTDSA-N
4.4 Canonical SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)O)CC(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1C(=O)N2C(=C(C3=C2C=CC(=C3)O)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
