3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 0 0 0 0 0 0999 V2000
5.4428 -0.1144 2.9510 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.2184 1.1898 0.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7900 -2.2888 -1.9817 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7175 -2.1701 0.2530 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 3.3383 -0.4066 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2513 1.4705 -0.0385 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4477 3.0661 -0.4578 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2091 3.5964 -0.5360 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0932 -2.6519 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9465 -2.9851 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9215 -4.1625 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5094 -4.3814 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6015 -0.7457 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2971 -0.1961 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9634 1.7180 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8868 1.1774 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7629 2.7965 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0550 -0.1502 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4092 2.7941 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6677 -0.3949 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4848 0.9554 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6097 1.7154 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4859 3.3345 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6090 1.7632 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9430 -0.9522 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8811 1.2014 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3853 -0.7117 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1710 2.7767 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 -1.2866 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9537 -1.2311 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0978 -0.7437 1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2346 -1.7823 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3787 -1.2948 1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9471 -1.8141 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1030 -2.8365 -1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7126 -2.3532 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5683 -2.2928 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1141 -2.6811 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8713 -2.9603 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6753 -4.6249 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0136 -4.6078 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9142 -4.9295 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5123 -4.9640 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7007 -0.5144 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4184 -0.2005 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2624 -0.3250 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4637 -0.7448 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0066 0.3625 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5979 3.2212 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8104 1.2959 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3427 4.1745 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0655 -2.0086 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7503 1.8367 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1061 4.2918 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7871 -2.3235 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1667 -1.2903 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0797 -0.9456 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4092 -1.2126 -1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9470 -1.3271 2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9452 -2.2270 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8347 -2.0740 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1231 -3.7046 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3878 -3.1924 -2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 32 1 0 0 0 0
3 35 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 19 1 0 0 0 0
5 28 1 0 0 0 0
5 54 1 0 0 0 0
6 21 1 0 0 0 0
6 28 2 0 0 0 0
7 8 2 0 0 0 0
7 24 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 22 1 0 0 0 0
16 48 1 0 0 0 0
17 23 2 0 0 0 0
17 49 1 0 0 0 0
18 25 1 0 0 0 0
18 26 2 0 0 0 0
18 27 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 25 2 0 0 0 0
20 29 1 0 0 0 0
21 24 2 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 30 1 0 0 0 0
27 31 2 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 32 2 0 0 0 0
30 58 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(2-chloro-5-methoxyphenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine
4.2 InChl
InChI=1S/C27H28ClN5O2/c1-18-15-19(23-17-22(34-2)9-10-24(23)28)16-25-26(18)30-27(32-31-25)29-20-5-7-21(8-6-20)35-14-13-33-11-3-4-12-33/h5-10,15-17H,3-4,11-14H2,1-2H3,(H,29,30,32)
4.3 InChlKey
OJBBZIACVFADED-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC2=C1N=C(N=N2)NC3=CC=C(C=C3)OCCN4CCCC4)C5=C(C=CC(=C5)OC)Cl
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
