3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-3.8596 -1.5166 0.5210 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0142 0.2232 -0.4056 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8623 -2.3490 0.8508 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3159 1.0666 0.3125 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1073 3.4160 0.1486 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3148 -2.7142 0.2596 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 4.1791 -0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9014 -2.2901 -1.4466 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9137 -1.1310 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6996 -2.2128 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1250 -2.5452 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7002 -0.4055 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6650 0.3579 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0846 0.5001 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8627 0.3549 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8995 0.6364 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7018 0.6392 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4799 0.4942 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5347 0.7818 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3522 -0.3404 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1220 2.0479 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7194 -0.1465 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4994 2.1349 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7772 -1.6561 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3191 3.2287 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3485 -0.8574 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4398 -1.8962 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7712 -0.4852 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6883 -2.4704 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4325 -2.3275 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4012 -3.0309 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1442 -2.8807 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0273 0.3593 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0592 -1.1291 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6750 0.5386 1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3094 0.2443 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2658 0.7559 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8693 0.4899 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6826 4.1455 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1151 3.4352 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1215 -0.5827 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7114 0.0315 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5397 -1.9088 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6340 -2.9872 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 26 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 27 2 0 0 0 0
4 22 1 0 0 0 0
4 23 2 0 0 0 0
5 23 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
6 24 3 0 0 0 0
7 25 3 0 0 0 0
8 27 1 0 0 0 0
8 43 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylacetamide
4.2 InChl
InChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2,23,24)
4.3 InChlKey
ZTYHZMAZUWOXNC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1COC2=CC=C(C=C2)C3=C(C(=NC(=C3C#N)SCC(=O)N)N)C#N
4.5 lsomeric SMILES
-
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
