3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 0 0 0 0 0 0999 V2000
1.1794 -0.7516 1.6522 S 0 0 0 0 0 0 0 0 0 0 0 0
9.4491 -2.0285 -0.3252 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8047 -0.1001 -2.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6606 -2.6141 1.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3734 -0.5616 0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4296 1.8115 -0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0584 1.6811 0.1035 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7770 1.6133 0.3250 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4805 -0.0130 0.6060 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8317 2.3805 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8089 3.7708 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5813 2.3324 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6366 1.6613 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6573 -0.1286 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5910 4.4418 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3200 -0.9470 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6041 3.7226 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2693 0.2980 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0734 4.5670 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7008 -1.3713 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6200 0.7258 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0259 -1.3924 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9512 0.3167 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3573 -1.8016 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8182 -0.0244 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2570 -1.3707 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9360 -0.4000 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3587 -1.6683 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7167 0.2731 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1393 -0.9951 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1342 0.3474 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1619 -2.0361 -1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5711 -1.1158 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5210 0.6935 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4932 -2.4454 -1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9024 -1.5251 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3634 -2.1898 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4776 -3.2319 -1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7549 0.9335 -1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6875 -2.8577 2.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6086 0.6017 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8784 2.2762 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5548 5.5244 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5461 4.2581 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6298 4.4121 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7008 4.2896 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8758 5.6417 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3767 1.7019 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2931 -2.0721 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6881 0.9914 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6281 -2.7895 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5818 2.1967 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4765 1.0239 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4510 -1.1678 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4969 -2.2433 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2281 -0.5988 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6779 -0.9534 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8523 -2.9630 -2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5801 -1.3262 1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4000 -2.5084 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4922 -3.6376 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2205 -3.0310 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7892 -3.9720 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2459 1.8823 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3977 0.6689 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3786 1.0494 -2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5380 -1.9786 3.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7497 -3.2375 2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0869 -3.6483 3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 2 0 0 0 0
2 26 1 0 0 0 0
2 38 1 0 0 0 0
3 27 1 0 0 0 0
3 39 1 0 0 0 0
4 28 1 0 0 0 0
4 40 1 0 0 0 0
5 18 2 0 0 0 0
6 34 2 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 42 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 52 1 0 0 0 0
9 31 1 0 0 0 0
9 34 1 0 0 0 0
9 57 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 17 2 0 0 0 0
15 43 1 0 0 0 0
16 20 1 0 0 0 0
16 23 2 0 0 0 0
16 24 1 0 0 0 0
17 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 32 2 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 24 2 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
25 34 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
32 35 1 0 0 0 0
32 55 1 0 0 0 0
33 36 2 0 0 0 0
33 56 1 0 0 0 0
35 37 2 0 0 0 0
35 58 1 0 0 0 0
36 37 1 0 0 0 0
36 59 1 0 0 0 0
37 60 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
39 64 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
40 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4,5-trimethoxy-N-[[4-methyl-3-[(4-phenylbenzoyl)amino]phenyl]carbamothioyl]benzamide
4.2 InChl
InChI=1S/C31H29N3O5S/c1-19-10-15-24(32-31(40)34-30(36)23-16-26(37-2)28(39-4)27(17-23)38-3)18-25(19)33-29(35)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h5-18H,1-4H3,(H,33,35)(H2,32,34,36,40)
4.3 InChlKey
CTXQODCQOSYYDE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4
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
