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
-9.2413 -2.8524 -1.8579 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.1074 2.7111 0.1601 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2727 4.8669 -2.0798 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8951 4.6920 -0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0963 -1.6418 2.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7993 -0.9210 -0.3456 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6637 4.7334 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9827 5.3917 2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 5.5202 2.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7941 3.2474 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4565 5.3216 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1454 4.9281 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5555 0.9611 -0.0339 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8051 0.0845 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 0.8594 -1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5206 -1.4275 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1745 0.4546 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 1.1687 -2.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7421 -2.2835 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3327 -2.9792 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8665 0.3591 -1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6281 1.0733 -3.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7732 -2.8984 1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2818 -2.3730 -1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6397 0.6684 -2.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4629 -3.7642 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4118 -3.1581 -2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7158 -3.9958 2.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8769 -2.9791 2.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2061 -0.0692 -1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0024 -3.8537 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6591 -0.0276 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9872 -0.4338 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3494 -0.3094 1.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0403 -1.3107 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6286 -0.7117 2.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5023 -1.2224 1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9086 -1.8180 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8039 -1.6382 1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2027 -2.2315 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6513 -2.1415 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6216 4.7705 3.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3798 6.2749 2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8586 6.4879 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1009 4.9895 2.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8364 2.8057 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0259 2.8751 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2807 5.0913 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4349 6.4188 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 0.6452 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 0.3790 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5673 0.2817 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5670 4.6061 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8941 -1.6007 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8316 -1.7659 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0333 0.1980 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6483 1.4849 -2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8047 1.3146 -4.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8330 -1.8362 -2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4394 0.6012 -3.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9426 -4.3431 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8313 -3.2288 -3.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2971 -3.9045 3.1367 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1447 -4.9980 2.0206 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8741 -3.9135 1.4309 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4653 -2.7353 3.9312 H 1 0 0 0 0 0 0 0 0 0 0 0
6.6685 -2.2438 2.7556 H 1 0 0 0 0 0 0 0 0 0 0 0
6.3267 -3.9735 3.0246 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8538 -0.4279 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8789 -4.4693 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7274 -1.6517 2.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0251 0.3588 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6753 0.0857 2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9408 -0.6248 3.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5667 -1.8926 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1647 -1.5719 2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6544 -2.4582 0.9502 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 30 1 0 0 0 0
22 25 2 0 0 0 0
22 58 1 0 0 0 0
23 28 1 0 0 0 0
23 29 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 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 32 2 0 0 0 0
30 69 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
M ISO 6 63 2 64 2 65 2 66 2 67 2 68 2
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-(1,1,1,3,3,3-hexadeuterio-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/i1D3,2D3
4.3 InChlKey
UCHDWCPVSPXUMX-ZCAOFVIOSA-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
[2H]C([2H])([2H])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)(C([2H])([2H])[2H])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
