3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
-8.9121 1.1939 0.1195 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.7398 0.6684 1.9485 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5455 2.7002 -0.2389 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9604 -3.5193 2.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5767 0.4983 -4.8043 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3903 2.3627 -4.2815 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0266 -4.1810 0.1073 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9107 0.3604 0.3112 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6218 1.4128 0.6939 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3411 1.9460 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9457 -0.9538 2.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1112 1.4141 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3507 -1.8830 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0684 1.9053 1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3914 2.9692 2.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6034 2.6863 -1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0181 2.9286 2.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2118 3.4603 2.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7106 -3.2608 1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3513 1.3514 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0074 1.5312 -2.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 0.1449 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8313 -0.4237 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2883 -1.3899 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1236 -0.1134 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8925 -1.6841 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1438 -2.1697 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4538 -5.5206 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8956 -3.9169 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5694 -1.8528 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2610 0.6608 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2411 1.5307 -3.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6895 -1.0574 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5347 0.2008 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3895 0.6235 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8586 -0.8423 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2766 -1.3777 3.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1055 0.6345 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0425 -1.4638 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4394 -2.0147 0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3369 3.4002 2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5290 2.6723 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8044 3.6352 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9267 3.3237 2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2510 4.2568 3.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2139 1.9787 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0734 1.5999 -2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8168 0.5682 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6838 -0.5084 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0078 -2.2894 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2214 -3.1603 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2678 -6.2508 0.1871 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8165 -5.6627 1.0306 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8556 -5.6793 -0.7477 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3092 -4.0403 -1.9527 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3257 -2.9160 -1.0324 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7115 -4.6459 -1.0296 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.7014 -2.8364 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1506 1.6491 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6723 -1.4318 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0633 0.5077 -5.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 19 2 0 0 0 0
5 32 1 0 0 0 0
5 61 1 0 0 0 0
6 32 2 0 0 0 0
7 19 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 23 2 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 2 0 0 0 0
12 38 1 0 0 0 0
13 19 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 32 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
26 27 2 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 33 2 0 0 0 0
30 58 1 0 0 0 0
31 34 2 0 0 0 0
31 59 1 0 0 0 0
33 34 1 0 0 0 0
33 60 1 0 0 0 0
M ISO 6 52 2 53 2 54 2 55 2 56 2 57 2
4. 国际命名与标识
4.1 IUPAC Name
3-[(R)-[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid
4.2 InChl
InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+/t26-/m1/s1/i1D3,2D3
4.3 InChlKey
AXUZQJFHDNNPFG-KHHVWKNZSA-N
4.4 Canonical SMILES
CN(C)C(=O)CCSC(C1=CC=CC(=C1)C=CC2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(C(=O)CCS[C@@H](C1=CC=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O)C([2H])([2H])[2H]
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
