3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-4.2440 -3.0258 -1.2614 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9330 -2.5027 0.0041 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8860 -1.8467 -2.0625 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3639 -0.3281 1.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4697 -1.1296 -1.7811 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3131 1.0511 -1.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0994 -0.5047 1.6854 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6064 0.4092 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7801 0.6328 0.0421 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2168 0.7060 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2137 1.4548 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2810 1.6902 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4797 0.2073 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3799 0.6158 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7602 1.4020 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4560 1.5374 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0154 2.4071 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0943 0.3875 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2385 0.1367 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5251 -0.5182 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7123 -0.5690 1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3866 -0.7627 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8507 0.2185 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4075 1.5401 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8479 -1.1929 2.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9817 -0.4032 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8462 -0.0772 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9920 -0.7602 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3053 0.3923 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0129 1.5425 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4739 -1.0966 2.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1004 -2.0085 -0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8051 0.3951 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0157 -0.5536 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4030 1.1273 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5435 1.2782 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4669 -0.2155 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4747 1.9904 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8932 0.9509 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3660 2.6911 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8548 1.7030 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1939 2.3322 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6433 0.8059 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7764 2.1271 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2866 0.8882 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8617 2.8494 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3744 3.2217 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9275 -0.9561 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7261 -1.3017 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7075 -0.9233 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5309 0.7673 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9371 2.4493 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2265 -1.7333 3.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4292 -1.6504 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4919 2.4477 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 -1.5734 3.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4577 1.4357 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4429 -0.0755 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3352 -0.8733 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 32 1 0 0 0 0
3 32 1 0 0 0 0
4 26 1 0 0 0 0
4 33 1 0 0 0 0
5 27 1 0 0 0 0
5 59 1 0 0 0 0
6 27 2 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
7 50 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
9 35 1 0 0 0 0
10 16 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 27 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
22 28 1 0 0 0 0
22 32 1 0 0 0 0
23 26 2 0 0 0 0
23 51 1 0 0 0 0
24 30 2 0 0 0 0
24 52 1 0 0 0 0
25 31 2 0 0 0 0
25 53 1 0 0 0 0
26 31 1 0 0 0 0
28 29 2 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 33 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
4.2 InChl
InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1
4.3 InChlKey
MVGWUTBTXDYMND-QGZVFWFLSA-N
4.4 Canonical SMILES
C1CCC(C1)C2=C(C=C(C=C2)COC3=CC4=C(C=C3)NC5=C4CCC5CC(=O)O)C(F)(F)F
4.5 lsomeric SMILES
C1CCC(C1)C2=C(C=C(C=C2)COC3=CC4=C(C=C3)NC5=C4CC[C@@H]5CC(=O)O)C(F)(F)F
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
