3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-2.3534 -0.9972 -1.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 3.1083 -0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2056 -0.8801 -4.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2476 1.0274 -2.8589 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9338 -2.3246 2.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1735 -2.8797 -1.8618 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3849 -4.2323 1.6602 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4531 -2.7614 0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9931 0.2923 0.4193 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3401 0.8182 0.4473 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5635 1.6897 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0267 2.0855 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3817 -0.2738 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8879 0.8417 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5942 -0.2394 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1027 0.7510 1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1817 -1.3031 1.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5435 -1.2573 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6173 -0.6020 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1386 -2.3012 1.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3165 -2.2819 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3947 2.0236 1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2360 -1.1091 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8391 1.9740 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9712 3.2556 1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6045 -0.8855 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2280 -1.8258 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4963 3.1564 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5328 -2.3189 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3140 4.4380 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9092 -1.3786 -1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3734 -2.0953 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9197 4.3884 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1490 -0.1407 -2.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9882 -3.0642 1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7413 -2.5976 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6441 2.2157 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8739 2.1124 1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3658 1.4200 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8250 1.2134 1.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3171 0.5209 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5467 0.4175 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4627 1.4681 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9462 2.5935 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2627 1.1940 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1624 2.7642 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3438 2.6283 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7153 0.4290 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9431 1.1337 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6962 0.8997 2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3596 0.0190 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2753 -1.3377 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4714 -1.2515 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9630 -3.0921 2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0607 -3.0600 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2924 1.0167 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9299 3.3109 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4387 -2.0565 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7625 5.3973 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5576 -1.1791 -2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4270 5.3128 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1020 -0.3715 -4.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2426 -2.8329 3.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3416 2.7352 2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1897 1.4948 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0954 -3.2149 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0069 1.1355 2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8785 -0.0990 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2872 -0.2825 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 28 1 0 0 0 0
2 37 1 0 0 0 0
3 34 1 0 0 0 0
3 62 1 0 0 0 0
4 34 2 0 0 0 0
5 35 1 0 0 0 0
5 63 1 0 0 0 0
6 36 1 0 0 0 0
6 66 1 0 0 0 0
7 35 2 0 0 0 0
8 36 2 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 14 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 18 2 0 0 0 0
16 22 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 20 1 0 0 0 0
17 52 1 0 0 0 0
18 21 1 0 0 0 0
18 53 1 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 27 2 0 0 0 0
24 28 1 0 0 0 0
24 56 1 0 0 0 0
25 30 2 0 0 0 0
25 57 1 0 0 0 0
26 31 2 0 0 0 0
26 34 1 0 0 0 0
27 29 1 0 0 0 0
27 58 1 0 0 0 0
28 33 2 0 0 0 0
29 32 2 0 0 0 0
29 35 1 0 0 0 0
30 33 1 0 0 0 0
30 59 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
32 36 1 0 0 0 0
33 61 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 64 1 0 0 0 0
39 41 2 0 0 0 0
39 65 1 0 0 0 0
40 42 2 0 0 0 0
40 67 1 0 0 0 0
41 42 1 0 0 0 0
41 68 1 0 0 0 0
42 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid
4.2 InChl
InChI=1S/C33H27NO8/c35-30(25-17-27(32(38)39)28(33(40)41)18-26(25)31(36)37)34(29-15-7-10-21-9-4-5-14-24(21)29)19-20-8-6-13-23(16-20)42-22-11-2-1-3-12-22/h1-6,8-9,11-14,16-18,29H,7,10,15,19H2,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1
4.3 InChlKey
VQGBOYBIENNKMI-LJAQVGFWSA-N
4.4 Canonical SMILES
C1CC(C2=CC=CC=C2C1)N(CC3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)C5=CC(=C(C=C5C(=O)O)C(=O)O)C(=O)O
4.5 lsomeric SMILES
C1C[C@@H](C2=CC=CC=C2C1)N(CC3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)C5=CC(=C(C=C5C(=O)O)C(=O)O)C(=O)O
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
