3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
2.3535 3.6291 -0.4181 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0195 5.3553 -1.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9556 4.3282 -0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7572 0.9201 1.5445 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9715 -1.7042 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9248 -1.1367 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9196 0.4921 2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3360 0.1374 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9758 -0.0804 1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2224 0.9298 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0116 -0.6744 -1.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3362 -2.3703 -2.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8154 -2.7932 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6232 2.2138 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9486 -1.9697 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9216 0.2270 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 2.1767 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9693 -1.4390 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9422 0.7578 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4376 0.3642 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6051 -1.1978 1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7203 -0.9702 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8168 -1.7373 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9660 -1.5592 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1459 3.3710 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0994 -0.7609 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0313 -2.9245 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2995 -1.3286 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2553 4.4073 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2313 -3.4922 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3655 -2.6942 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5134 -0.4771 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3069 1.3589 2.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6086 -0.2319 3.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5256 0.1052 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5721 -0.1943 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7460 -1.1657 -2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6824 -3.2081 -2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1060 -2.7626 -3.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7341 -1.6460 -3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2942 -2.3780 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2005 -3.6422 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6037 -3.1907 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3508 2.9336 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9297 -3.0356 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6557 0.9192 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2305 -2.1067 1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9489 1.8213 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1055 0.9757 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0729 -1.7997 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0280 -2.7641 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0934 0.2995 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1676 -3.5797 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2816 -4.5542 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2942 -3.1492 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2179 -0.9166 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2480 0.5148 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0211 -0.3614 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4859 6.0528 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 29 1 0 0 0 0
2 59 1 0 0 0 0
3 29 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 15 2 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 10 2 0 0 0 0
8 21 1 0 0 0 0
9 18 2 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 2 0 0 0 0
14 25 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
16 19 2 0 0 0 0
16 46 1 0 0 0 0
17 44 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 2 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
27 30 1 0 0 0 0
27 53 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
30 31 2 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid
4.2 InChl
InChI=1S/C28H27NO3/c1-18-6-5-7-20(14-18)21-10-13-25-23(15-21)24(26(30)27(31)32)17-29(25)16-19-8-11-22(12-9-19)28(2,3)4/h5-15,17H,16H2,1-4H3,(H,31,32)
4.3 InChlKey
HSXLMAFNWCSZGP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)C2=CC3=C(C=C2)N(C=C3C(=O)C(=O)O)CC4=CC=C(C=C4)C(C)(C)C
4.5 lsomeric SMILES
-
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
