3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
-9.5735 -2.0812 -0.9336 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9573 -1.6721 0.8149 S 0 0 0 0 0 0 0 0 0 0 0 0
6.8808 -2.7564 2.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8052 -3.5728 0.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7568 -0.6628 -0.2036 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9985 -4.1691 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9726 -5.4803 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8519 -5.1162 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7488 -2.9270 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9732 -4.0106 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3016 -3.4440 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8294 -0.3583 -0.4777 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8698 1.0282 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 -0.6137 -1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0343 2.2166 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3666 -0.5523 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8683 -0.9128 -2.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 3.5626 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7247 -0.7899 -1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7770 -1.1500 -3.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1723 4.4895 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5194 -1.0889 -3.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4530 3.8720 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0943 -0.7244 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3712 5.7260 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8659 4.1963 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6520 5.1085 1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6112 6.0356 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4544 -0.0905 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1931 3.5523 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5558 4.4929 -1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8089 -0.0113 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0608 0.6979 1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0275 -0.6202 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3711 0.7400 2.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3840 0.0786 1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0341 -1.2770 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7205 0.1022 1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3629 -1.2538 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7069 -0.5635 1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 -5.4836 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6486 -6.2675 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 -4.8817 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 -5.6568 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0864 -3.1469 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6734 -2.5272 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5516 -3.3686 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1893 -4.9739 2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7574 -0.4167 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9719 1.1795 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7174 1.0444 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7472 -2.3779 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2053 2.2204 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9207 2.0358 -1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2318 -0.3367 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8718 -0.9644 -3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9369 -1.3824 -4.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3579 -1.2755 -3.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2729 3.1595 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8461 -1.2273 -1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5710 6.4606 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6173 5.3496 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7663 6.9982 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7114 0.4389 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4105 4.1908 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1467 2.5804 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1333 3.3906 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 4.9590 -2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4230 4.2730 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2788 1.2111 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5983 1.2918 3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7750 -1.8213 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0003 0.6397 2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7350 -0.5345 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 11 1 0 0 0 0
3 52 1 0 0 0 0
4 11 2 0 0 0 0
5 32 2 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 41 1 0 0 0 0
7 42 1 0 0 0 0
8 43 1 0 0 0 0
8 44 1 0 0 0 0
9 45 1 0 0 0 0
9 46 1 0 0 0 0
10 11 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 49 1 0 0 0 0
13 15 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 19 2 0 0 0 0
16 55 1 0 0 0 0
17 20 1 0 0 0 0
17 56 1 0 0 0 0
18 21 1 0 0 0 0
18 23 2 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
20 57 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 58 1 0 0 0 0
23 27 1 0 0 0 0
23 59 1 0 0 0 0
24 29 2 0 0 0 0
24 60 1 0 0 0 0
25 28 1 0 0 0 0
25 61 1 0 0 0 0
26 30 1 0 0 0 0
26 31 2 0 0 0 0
27 28 2 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
29 32 1 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
32 33 1 0 0 0 0
33 35 2 0 0 0 0
33 70 1 0 0 0 0
34 36 2 0 0 0 0
34 37 1 0 0 0 0
35 36 1 0 0 0 0
35 71 1 0 0 0 0
36 38 1 0 0 0 0
37 39 2 0 0 0 0
37 72 1 0 0 0 0
38 40 2 0 0 0 0
38 73 1 0 0 0 0
39 40 1 0 0 0 0
40 74 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-prop-1-en-2-ylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid
4.2 InChl
InChI=1S/C35H34ClNO2S/c1-24(2)31-9-4-3-7-26(31)13-17-33(40-23-35(18-19-35)22-34(38)39)28-8-5-6-25(20-28)10-15-30-16-12-27-11-14-29(36)21-32(27)37-30/h3-12,14-16,20-21,33H,1,13,17-19,22-23H2,2H3,(H,38,39)/b15-10+/t33-/m1/s1
4.3 InChlKey
LLGQICNFACCGPR-LDXVMNHOSA-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
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
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
