3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 65 0 0 0 0 0 0 0999 V2000
-1.3818 -3.4585 -0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2459 -0.7458 -0.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 3.0220 0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7982 1.0235 -0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5245 -0.6948 -0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6825 0.1181 -0.0902 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8751 1.6098 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0399 -1.1943 -0.0966 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4109 -0.5926 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5502 0.0207 1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6542 -0.5400 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1959 -0.6810 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2965 -1.2362 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1289 -0.8065 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4032 0.0973 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5001 -0.4719 -1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3184 0.3283 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5510 -2.0754 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 0.1941 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 -2.2095 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6480 -1.0747 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2051 2.8385 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3472 0.1698 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9969 -0.1846 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6418 -4.0899 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2555 1.0764 -1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2694 0.9871 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6321 -0.6549 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1609 3.9831 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7130 5.2419 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5934 -1.6479 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3897 1.0898 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0192 -0.0678 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1957 -1.0420 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5002 0.5037 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5847 -0.1550 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3270 -1.7111 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4384 -2.3159 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7536 -1.0869 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4148 0.5031 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5021 -0.9140 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9368 0.7489 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5089 -0.0408 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1126 -0.2381 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6056 -1.5580 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1735 -2.9671 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6960 1.0587 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8929 1.6299 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4019 -2.1441 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7064 -4.2594 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1122 -5.0573 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3233 -3.4864 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2128 1.5828 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0162 0.4973 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5131 1.8746 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2234 1.4934 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5139 1.7767 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0553 0.3424 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5247 -0.0211 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6681 -1.2782 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6768 -1.3414 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2269 3.7833 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4172 6.0669 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3431 5.4872 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 22 2 0 0 0 0
4 24 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 22 1 0 0 0 0
7 48 1 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
8 49 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 21 2 0 0 0 0
22 29 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 30 2 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate
4.2 InChl
InChI=1S/C22H34N4O4/c1-8-20(27)23-16-13-17(24-21(28)30-22(2,3)4)19(29-7)14-18(16)26-11-9-15(10-12-26)25(5)6/h8,13-15H,1,9-12H2,2-7H3,(H,23,27)(H,24,28)
4.3 InChlKey
FKHBXDRZYHNBLX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1=C(C=C(C(=C1)NC(=O)C=C)N2CCC(CC2)N(C)C)OC
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
