3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
9.4572 2.3069 -1.9524 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2496 -2.2053 1.1511 S 0 0 1 0 0 0 0 0 0 0 0 0
-3.2470 -2.0026 2.2345 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7993 -5.1293 0.5827 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6559 -5.7141 -1.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6517 2.6686 -2.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9193 0.6414 -0.4094 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8177 -4.8392 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6901 -5.9117 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0273 -5.3134 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8686 -3.4856 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4782 -5.2344 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4388 -5.3934 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5282 -0.8252 -0.0585 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7970 0.4899 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4148 -0.7922 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2959 1.6518 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1250 -0.4554 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6633 -1.0978 -2.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6969 2.8979 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 -0.4241 -1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7500 3.6954 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6222 -1.0667 -3.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6676 -0.7298 -2.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9981 3.2495 1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5124 3.3395 -1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1040 4.8446 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2792 -0.0677 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3521 4.3986 2.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0929 4.5477 -1.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6601 2.3602 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4052 5.1962 2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7340 -0.1256 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0847 0.2081 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4447 0.0730 1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1817 0.9627 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7462 0.4047 2.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6434 0.8581 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0734 1.4129 -1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9678 1.2018 1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3901 1.7548 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8382 1.6491 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3274 -6.9329 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3301 -5.6639 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8883 -5.9325 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8968 -4.6689 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8944 -3.2256 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2656 -3.4837 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 -4.5309 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5297 -6.2074 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4712 -1.0652 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8827 0.7745 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5559 0.3109 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1479 1.1865 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5339 1.9099 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4928 -5.2247 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0412 -0.2029 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6625 -1.3615 -2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8159 -1.3050 -4.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1600 2.6700 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4670 -0.7119 -3.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9266 5.4840 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9430 0.2485 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8058 4.6750 3.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4988 4.2280 -2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9012 5.0491 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3090 5.2814 -2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2979 1.4452 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1813 2.0452 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3929 2.8197 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6825 6.0892 2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1951 2.3768 -2.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0830 -0.4703 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7525 -0.2777 2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0570 0.3077 3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7320 1.4993 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3285 1.1227 2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8588 1.9104 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 41 1 0 0 0 0
2 3 2 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
4 13 1 0 0 0 0
4 56 1 0 0 0 0
5 13 2 0 0 0 0
6 26 1 0 0 0 0
6 72 1 0 0 0 0
7 34 2 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 13 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 51 1 0 0 0 0
15 17 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 21 2 0 0 0 0
18 57 1 0 0 0 0
19 23 1 0 0 0 0
19 58 1 0 0 0 0
20 22 1 0 0 0 0
20 25 2 0 0 0 0
21 24 1 0 0 0 0
21 28 1 0 0 0 0
22 26 1 0 0 0 0
22 27 2 0 0 0 0
23 24 2 0 0 0 0
23 59 1 0 0 0 0
24 61 1 0 0 0 0
25 29 1 0 0 0 0
25 60 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 32 1 0 0 0 0
27 62 1 0 0 0 0
28 33 2 0 0 0 0
28 63 1 0 0 0 0
29 32 2 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
33 34 1 0 0 0 0
33 73 1 0 0 0 0
34 35 1 0 0 0 0
35 37 2 0 0 0 0
35 74 1 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
37 38 1 0 0 0 0
37 75 1 0 0 0 0
38 40 1 0 0 0 0
39 41 2 0 0 0 0
39 76 1 0 0 0 0
40 42 2 0 0 0 0
40 77 1 0 0 0 0
41 42 1 0 0 0 0
42 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfinylmethyl]cyclopropyl]acetic acid
4.2 InChl
InChI=1S/C35H36ClNO4S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(42(41)23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+
4.3 InChlKey
QFTNWCBEAVHLQA-XNTDXEJSSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)S(=O)CC5(CC5)CC(=O)O)O
4.5 lsomeric SMILES
CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)S(=O)CC5(CC5)CC(=O)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
