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
-3.5480 5.5599 -0.5459 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.0167 -3.8074 0.4849 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6276 -0.4617 0.4348 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3924 -1.9996 -1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5407 -2.5752 0.5308 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7086 -2.6357 1.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5217 -0.8101 0.1704 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3560 2.4170 0.6975 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8227 2.9452 -0.9585 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1337 3.1769 1.2017 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1204 -0.2342 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9359 -0.7517 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9587 -0.8095 0.2750 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4825 0.3997 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4856 1.2482 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3731 -1.1484 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3685 -1.3046 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4429 -1.7951 -1.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 -1.4748 -1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6157 1.6457 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8496 -1.4146 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2751 2.1043 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2784 1.7965 -1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3652 -0.9632 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0214 2.0333 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5077 -2.1559 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7811 -2.5671 -2.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3492 -2.0963 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6069 3.1298 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4919 -1.7853 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3499 3.3666 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6345 -2.9782 1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1427 3.9149 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6266 -2.7929 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1701 2.8236 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8296 -0.2192 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3803 -0.8411 -0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8552 0.6082 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4823 0.1743 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7712 -1.7601 -1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0535 2.4525 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3113 1.4469 -0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9823 -0.3878 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8752 1.3502 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4738 3.0114 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8750 1.2093 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2827 -0.2011 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1894 1.6188 2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7412 -2.3128 2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4024 -1.9723 -3.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1204 -2.8562 -3.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3169 -3.4868 -2.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4420 3.5431 -2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2552 -1.6322 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7668 3.9664 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7258 -3.7596 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8029 -3.3956 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4428 2.7451 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8903 3.2544 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2373 3.1376 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2356 3.4743 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 34 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
4 21 2 0 0 0 0
5 28 1 0 0 0 0
5 57 1 0 0 0 0
6 28 2 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
7 43 1 0 0 0 0
8 22 1 0 0 0 0
8 35 2 0 0 0 0
9 35 1 0 0 0 0
9 58 1 0 0 0 0
9 59 1 0 0 0 0
10 35 1 0 0 0 0
10 60 1 0 0 0 0
10 61 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 19 2 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 37 1 0 0 0 0
14 20 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 23 2 0 0 0 0
15 25 1 0 0 0 0
16 24 2 0 0 0 0
16 26 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 29 1 0 0 0 0
23 46 1 0 0 0 0
24 30 1 0 0 0 0
24 47 1 0 0 0 0
25 31 2 0 0 0 0
25 48 1 0 0 0 0
26 32 2 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
29 33 2 0 0 0 0
29 53 1 0 0 0 0
30 34 2 0 0 0 0
30 54 1 0 0 0 0
31 33 1 0 0 0 0
31 55 1 0 0 0 0
32 34 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[5-[bis(4-chlorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
4.2 InChl
InChI=1S/C25H26Cl2N4O3S/c1-14-13-20(21(15-4-8-17(26)9-5-15)16-6-10-18(27)11-7-16)35-22(14)23(32)31-19(24(33)34)3-2-12-30-25(28)29/h4-11,13,19,21H,2-3,12H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/t19-/m0/s1
4.3 InChlKey
OHRIKWUZKGNQKQ-IBGZPJMESA-N
4.4 Canonical SMILES
CC1=C(SC(=C1)C(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)C(=O)NC(CCCN=C(N)N)C(=O)O
4.5 lsomeric SMILES
CC1=C(SC(=C1)C(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)C(=O)N[C@@H](CCCN=C(N)N)C(=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
