3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
5.4148 1.4747 -2.3001 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0120 0.8630 -0.7895 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 3.8302 2.3543 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1851 4.7622 0.7037 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0072 -0.6333 -1.8884 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3617 -2.4454 0.1834 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5663 3.4856 -1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6290 3.5134 -2.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6133 4.6157 -2.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4695 2.4839 -1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 3.7676 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8286 4.1852 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5650 -0.0428 -1.1155 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6227 0.4234 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3186 -1.5113 -1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0555 -0.0498 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 -2.2102 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5203 -2.1858 -2.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1270 0.4937 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3452 -3.5836 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4648 0.1402 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2893 -3.5593 -2.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 -4.2581 -1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8769 -0.7875 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7646 1.3622 1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8150 -4.3399 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4402 0.6554 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3501 -4.3972 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7399 1.8772 2.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3048 -0.5486 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7570 -2.2583 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0778 1.5237 2.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9987 -3.0603 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1922 -2.5269 2.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9490 -1.2366 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7976 -1.2813 2.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1893 -0.6094 1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3385 -0.5688 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8048 0.6529 1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9505 0.6862 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1842 1.2981 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5599 2.8282 -3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6413 3.7761 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9511 5.5895 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8628 4.6604 -2.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4181 2.8349 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1834 2.3813 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7153 4.5760 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4568 2.8862 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9044 0.3019 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6433 1.5141 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3335 0.0753 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3416 4.0910 2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2184 0.3415 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0631 -1.1428 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2671 -1.6934 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8576 -1.6573 -3.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4459 -4.0844 -3.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3223 -5.3275 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7436 1.6671 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4196 -5.3631 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3815 -3.8838 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4892 0.3937 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6154 -5.0283 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7678 -4.9031 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4583 2.5508 3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4364 0.4973 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0853 -0.8078 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4795 -1.1525 -2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0130 -2.9433 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4218 -2.4688 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7375 -2.5133 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8362 1.9213 2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2432 -1.3114 -2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8851 -3.0488 3.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9614 -0.8366 3.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1588 -1.0394 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9907 1.1413 2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6569 2.2748 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
1 40 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 12 1 0 0 0 0
3 53 1 0 0 0 0
4 12 2 0 0 0 0
5 24 1 0 0 0 0
5 74 1 0 0 0 0
6 33 2 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 46 1 0 0 0 0
10 47 1 0 0 0 0
11 12 1 0 0 0 0
11 48 1 0 0 0 0
11 49 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 50 1 0 0 0 0
14 16 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 20 2 0 0 0 0
17 56 1 0 0 0 0
18 22 1 0 0 0 0
18 57 1 0 0 0 0
19 21 1 0 0 0 0
19 25 2 0 0 0 0
20 23 1 0 0 0 0
20 26 1 0 0 0 0
21 24 1 0 0 0 0
21 27 2 0 0 0 0
22 23 2 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
25 29 1 0 0 0 0
25 60 1 0 0 0 0
26 28 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 32 1 0 0 0 0
27 63 1 0 0 0 0
28 33 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 32 2 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
33 34 1 0 0 0 0
34 36 2 0 0 0 0
34 75 1 0 0 0 0
35 37 2 0 0 0 0
35 38 1 0 0 0 0
36 37 1 0 0 0 0
36 76 1 0 0 0 0
37 39 1 0 0 0 0
38 40 2 0 0 0 0
38 77 1 0 0 0 0
39 41 2 0 0 0 0
39 78 1 0 0 0 0
40 41 1 0 0 0 0
41 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
4.2 InChl
InChI=1S/C35H38ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(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/h3-9,11-12,14,16,20-21,32,40H,10,13,15,17-19,22-23H2,1-2H3,(H,38,39)/t32-/m1/s1
4.3 InChlKey
QYOIIAUGMZLCEO-JGCGQSQUSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)CCC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O
4.5 lsomeric SMILES
CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)CCC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(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
