3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
6.5743 -0.4827 0.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9603 -1.6854 -0.5408 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8091 0.7638 0.9906 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8749 -0.9695 -0.4786 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6228 0.5041 -0.0989 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 -1.3044 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8254 1.1202 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0380 -0.4996 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3443 0.8392 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3857 -0.2536 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5062 -2.4313 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2320 -1.8242 1.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1393 2.1420 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4133 1.5329 -1.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7231 -0.9490 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3378 1.7368 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7118 -0.0480 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0172 1.2861 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6709 -0.4973 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0123 0.3478 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6318 -0.6439 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7688 1.1836 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0164 -0.8008 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1535 1.0268 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7773 0.0345 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2211 -0.1281 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5706 -2.0475 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4461 -2.9554 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6977 -3.1704 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1662 -2.3353 2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1002 -1.0066 2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4099 -2.5330 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7029 3.1210 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7476 1.8221 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2210 2.2761 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2171 0.7779 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9910 2.4815 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5007 1.6540 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4976 -1.9846 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5670 2.7701 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2576 2.0021 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2890 1.3803 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0838 -1.2873 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2945 1.9598 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4847 -1.5736 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7073 1.6986 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7823 0.6453 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 19 2 0 0 0 0
3 26 1 0 0 0 0
3 47 1 0 0 0 0
4 26 2 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
5 42 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 2 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 39 1 0 0 0 0
16 18 2 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 41 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1,1,3,3-tetramethyl-2-oxoindene-5-carbonyl)amino]benzoic acid
4.2 InChl
InChI=1S/C21H21NO4/c1-20(2)15-10-7-13(11-16(15)21(3,4)19(20)26)17(23)22-14-8-5-12(6-9-14)18(24)25/h5-11H,1-4H3,(H,22,23)(H,24,25)
4.3 InChlKey
KFBPBWUZXBYJDG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C2=C(C=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C(C1=O)(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
