3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 0 0 0 0 0 0999 V2000
5.4150 1.2630 -0.1958 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7809 1.1609 -1.6011 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8990 2.3799 0.6014 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8513 1.3993 -0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8314 3.9128 -0.6735 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5294 3.5982 -1.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0074 2.5920 1.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5136 1.4300 -0.1499 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7155 -1.1925 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5063 -1.2521 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9323 -0.1889 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3731 -2.5025 -2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6342 -0.0025 -1.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4080 -1.0129 -2.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9153 -2.3960 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7554 -0.2733 2.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6444 1.3126 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7383 -2.4801 2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5948 -1.8520 -1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4878 -2.4969 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1585 -1.4188 2.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9659 -1.9224 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5136 -0.6054 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8156 0.5936 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9978 1.9369 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9476 0.7261 -1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8657 -2.7204 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1741 -1.4749 -2.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9674 -3.7097 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9394 -2.5240 1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8814 1.3904 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4483 0.7508 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6035 1.9761 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5534 0.7654 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8095 1.8613 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5147 1.5501 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9333 -4.3297 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4193 -3.7368 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4791 2.8207 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 2.6637 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3524 2.0078 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7383 -3.3833 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3629 -2.6762 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5475 -2.4499 -3.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8460 0.7424 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4597 0.4431 -2.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6509 -0.4122 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3489 -0.2249 -3.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2841 -1.8956 -2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5407 -1.1313 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3685 -3.2658 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3060 0.5417 2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0508 -3.3718 2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9226 -0.9217 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0206 -1.4846 3.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3670 -0.5786 2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6053 -0.5607 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5436 2.3937 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3993 0.3508 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1956 -2.9717 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6829 -2.1846 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7072 -3.6577 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9425 -2.3568 -3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9775 -0.9274 -2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2868 -0.8320 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3506 -4.1916 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5366 -2.0838 2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8860 0.0323 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1574 2.4765 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0027 0.3309 -2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5286 -5.2744 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6161 -4.2212 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9690 0.9777 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1608 2.1535 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8889 3.8846 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9052 4.2940 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
4 36 1 0 0 0 0
4 74 1 0 0 0 0
5 39 1 0 0 0 0
5 75 1 0 0 0 0
6 40 1 0 0 0 0
6 76 1 0 0 0 0
7 41 2 0 0 0 0
8 31 1 0 0 0 0
8 41 1 0 0 0 0
8 73 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 18 1 0 0 0 0
15 51 1 0 0 0 0
16 21 1 0 0 0 0
16 52 1 0 0 0 0
17 25 2 0 0 0 0
17 26 1 0 0 0 0
18 21 2 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 29 2 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 30 2 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 32 2 0 0 0 0
24 36 1 0 0 0 0
25 33 1 0 0 0 0
25 58 1 0 0 0 0
26 34 2 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 37 1 0 0 0 0
29 66 1 0 0 0 0
30 38 1 0 0 0 0
30 67 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
35 39 2 0 0 0 0
35 41 1 0 0 0 0
36 40 2 0 0 0 0
37 38 2 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
39 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
4.2 InChl
InChI=1S/C33H35NO6S/c1-20(2)25-11-7-6-10-21(25)18-22-19-26(30(36)31(37)29(22)35)32(38)34-23-14-16-24(17-15-23)41(39,40)28-13-9-8-12-27(28)33(3,4)5/h6-17,19-20,35-37H,18H2,1-5H3,(H,34,38)
4.3 InChlKey
PQAPVTKIEGUPRN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=CC=C1CC2=CC(=C(C(=C2O)O)O)C(=O)NC3=CC=C(C=C3)S(=O)(=O)C4=CC=CC=C4C(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
