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
4.7841 -0.1314 4.3033 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1366 -0.0026 1.0677 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.5942 -3.3660 2.2284 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3789 -2.7518 0.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5208 -1.7138 -3.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1516 3.0012 1.3031 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8477 0.0061 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0700 0.6043 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2800 1.3948 1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6281 -0.1449 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0419 -1.0748 1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0370 -2.4608 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9119 -0.2367 -0.2956 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6258 -0.8738 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7289 1.0311 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3809 -1.3659 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1623 2.1439 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1229 1.1038 -2.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5753 -2.1094 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4024 -2.8494 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9898 3.3295 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9501 2.2893 -3.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1302 -2.9276 -2.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8483 -2.0504 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3838 3.4022 -2.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5025 -3.5303 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9486 -2.7310 1.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 4.5049 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1395 -4.0631 -2.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4270 -3.1084 -3.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7756 -3.4712 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8483 4.5481 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7914 3.4413 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2611 2.9068 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0228 1.9776 1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1586 1.8522 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5584 1.3654 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4202 1.4936 2.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4656 0.2989 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3221 0.4334 2.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8457 -0.1649 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0464 0.2441 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0234 0.9165 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7094 2.2394 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7255 1.5603 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6239 -1.0985 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6031 0.6409 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2658 -1.0160 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0010 -0.9648 2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3384 -1.0033 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1415 -0.1432 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9205 -1.7326 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5821 -4.2761 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1925 -2.0042 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7351 -0.4742 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8647 2.0923 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5653 0.2458 -2.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2563 2.3457 -4.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2460 -1.4870 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2546 4.3191 -3.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1628 -4.1386 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1574 -2.6928 2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5393 -5.0406 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1751 -3.9359 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9302 -4.0850 -3.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1714 -2.3457 -3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8745 -4.1005 -3.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2217 -2.9781 -4.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0099 5.3980 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6283 -4.0060 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3369 -1.8276 -3.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1746 5.4605 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9627 3.2864 -2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5450 1.4114 -1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0151 1.9554 3.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8825 -0.1752 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5578 -0.9823 1.6789 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-[(Z)-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-LNMNGANESA-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
