3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
0.3832 1.8689 -2.9554 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0547 3.4610 1.4376 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1938 -0.2547 2.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2246 -2.1198 -2.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7996 -0.5401 -0.6759 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0232 2.1860 0.6324 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6235 -2.6626 -0.4168 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0601 -1.0093 0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8894 -1.0099 1.7287 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 1.5098 -1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2191 -2.1797 0.9067 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1952 -1.7197 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7130 -3.4984 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0446 -1.9800 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5959 -2.7329 -1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1928 -1.0201 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4259 -3.2322 1.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7157 -1.9600 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3026 -1.3899 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1778 -0.7904 1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1924 -0.1129 -0.1164 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5389 -1.3034 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2337 -0.1113 1.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1710 -0.2977 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6607 1.3138 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6019 -0.6261 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4496 -0.0402 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1557 2.7898 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8373 2.9446 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8914 -1.1603 -1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3546 2.5538 -1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8357 3.4936 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5601 2.7136 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3698 3.6534 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5677 3.2634 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5124 -4.4065 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1920 -3.7865 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3692 -3.4303 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4245 -2.0077 -2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 -3.5720 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7961 -4.1131 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1839 -2.8361 2.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5175 -0.6916 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7101 -0.3079 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5993 -1.7767 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1167 0.3450 2.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5028 -1.3399 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0580 0.3289 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7425 -0.0270 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2850 0.4829 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5172 0.7265 -1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0694 2.8983 -2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8408 3.5867 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7493 -2.2444 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2134 -0.6945 -2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9098 -0.9946 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7591 3.8050 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4953 2.4079 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3606 4.0832 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 35 1 0 0 0 0
3 16 2 0 0 0 0
4 18 2 0 0 0 0
5 26 1 0 0 0 0
5 30 1 0 0 0 0
6 25 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 20 1 0 0 0 0
9 43 1 0 0 0 0
10 25 1 0 0 0 0
10 28 1 0 0 0 0
10 51 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
22 26 2 0 0 0 0
22 45 1 0 0 0 0
23 27 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
26 27 1 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 33 1 0 0 0 0
32 34 2 0 0 0 0
32 57 1 0 0 0 0
33 35 2 0 0 0 0
33 58 1 0 0 0 0
34 35 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-[(2,4-dichlorophenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]propanamide
4.2 InChl
InChI=1S/C25H24Cl2N4O4/c1-13(22(32)28-12-14-4-5-15(26)10-19(14)27)31-23(33)25(2)21-17(8-9-30(25)24(31)34)18-11-16(35-3)6-7-20(18)29-21/h4-7,10-11,13,29H,8-9,12H2,1-3H3,(H,28,32)/t13-,25-/m0/s1
4.3 InChlKey
WXRRBGKQKZWGSO-CANCMXDXSA-N
4.4 Canonical SMILES
C[C@@H](C(=O)NCC1=C(C=C(C=C1)Cl)Cl)N2C(=O)[C@@]3(C4=C(CCN3C2=O)C5=C(N4)C=CC(=C5)OC)C
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
