3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
-10.0105 0.9276 1.3499 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3846 2.2472 -0.8625 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0813 3.9763 -2.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0171 4.4947 -0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1012 -3.0962 1.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1059 0.2032 0.2693 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1426 4.7991 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0018 5.9912 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8864 5.6191 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0758 3.4440 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0731 4.9052 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4776 4.4508 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4715 0.7704 0.2442 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6365 -0.4976 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3284 0.7653 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9835 -1.7729 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0240 0.6172 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5637 0.9089 2.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2839 -2.9910 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6119 -4.2078 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0451 0.6129 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4947 0.9044 3.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6762 -4.3411 1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2303 -2.8890 -2.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8097 0.7564 2.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8866 -5.3224 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5048 -4.0037 -2.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 0.4572 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6877 -5.3953 1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2812 -4.6616 1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8329 -5.2204 -2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7655 -0.0611 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1269 -0.2322 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3541 -0.8100 -1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3840 0.0669 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 -0.9491 -2.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7169 -0.5113 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4224 0.5016 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0621 -0.6380 -1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7599 0.3757 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0806 -0.1949 -0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5668 6.8880 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8457 5.8305 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 6.2647 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9819 5.2148 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0598 3.1064 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4345 3.4706 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6901 4.3244 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1532 5.9417 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4133 0.8658 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7236 -0.6655 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4525 -0.2948 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9974 3.6743 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8924 -1.4780 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1679 -1.9744 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1372 0.5275 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5739 1.0251 2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6780 1.0158 4.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9737 -1.9759 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6304 0.7540 3.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1280 -6.2921 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4605 -3.9261 -3.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6844 -5.2180 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3842 -6.4208 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7973 -5.3279 3.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5444 -3.8912 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9034 -5.6187 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3151 -4.7131 3.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1965 0.7847 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0420 -6.0892 -2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0438 -3.1880 2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9975 -0.4175 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5474 -1.1500 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8801 -1.4013 -3.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1818 0.9504 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3238 -1.0832 -2.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1150 -0.3011 -1.2367 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 23 1 0 0 0 0
5 71 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 21 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 20 1 0 0 0 0
19 24 2 0 0 0 0
20 23 1 0 0 0 0
20 26 2 0 0 0 0
21 25 1 0 0 0 0
21 28 1 0 0 0 0
22 25 2 0 0 0 0
22 58 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
24 27 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
26 31 1 0 0 0 0
26 61 1 0 0 0 0
27 31 2 0 0 0 0
27 62 1 0 0 0 0
28 32 2 0 0 0 0
28 69 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 70 1 0 0 0 0
32 33 1 0 0 0 0
32 72 1 0 0 0 0
33 34 1 0 0 0 0
34 36 2 0 0 0 0
34 73 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 74 1 0 0 0 0
37 39 1 0 0 0 0
38 40 2 0 0 0 0
38 75 1 0 0 0 0
39 41 2 0 0 0 0
39 76 1 0 0 0 0
40 41 1 0 0 0 0
41 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
4.2 InChl
InChI=1S/C35H36ClNO3S/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/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1
4.3 InChlKey
UCHDWCPVSPXUMX-TZIWLTJVSA-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)SCC5(CC5)CC(=O)O)O
4.5 lsomeric SMILES
CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=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
