3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 77 0 0 0 0 0 0 0999 V2000
3.2077 2.8898 3.4167 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.8795 0.2901 -0.5108 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7042 -0.2912 -0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1291 -2.1947 1.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6927 -3.0865 0.7035 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2504 3.2180 -1.5251 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6287 1.9955 -0.3528 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2608 3.8073 -1.1853 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0264 3.9606 -1.5610 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6368 -3.9757 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9123 -3.8933 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9508 -5.2892 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4469 -5.2366 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8074 -1.8749 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7410 -0.8670 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7404 1.0100 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7106 1.0346 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6111 1.7185 -1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4222 2.4764 -1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5515 1.7677 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4521 2.4517 -2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 1.5307 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0385 0.7855 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3489 1.8534 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6196 2.7734 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3656 0.6182 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7045 1.3724 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9442 2.6017 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9094 3.0505 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9707 -0.2163 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5447 0.6200 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2034 1.9473 2.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8837 0.4425 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5425 1.7701 2.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3826 1.0176 1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7435 -1.6526 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6569 -2.3840 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8464 -3.7573 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3259 -1.6977 -1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7049 -4.4442 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1842 -2.3846 -2.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3738 -3.7579 -2.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6341 -3.6232 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6862 -4.1182 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2894 -4.0165 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7085 -3.4645 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6902 -6.1499 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3916 -5.3733 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6146 -5.2994 2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9821 -6.0669 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7723 -2.0765 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7829 -1.4009 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7549 -1.3271 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8615 -0.5812 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7868 0.5275 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4101 1.7025 -2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7965 1.7985 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3633 2.9989 -3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6485 -0.2219 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6914 3.3220 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3638 3.9537 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 -1.0111 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4594 -0.6939 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7290 0.2704 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1682 0.1667 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9478 2.2113 3.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4249 0.8838 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3348 -4.3103 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2071 -0.6295 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8526 -5.5134 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7052 -1.8509 -3.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0421 -4.2927 -3.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 33 1 0 0 0 0
3 36 1 0 0 0 0
4 36 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 19 1 0 0 0 0
6 29 1 0 0 0 0
6 61 1 0 0 0 0
7 24 1 0 0 0 0
7 29 2 0 0 0 0
8 9 2 0 0 0 0
8 25 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 15 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 55 1 0 0 0 0
18 21 2 0 0 0 0
18 56 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
22 28 2 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
23 30 1 0 0 0 0
24 25 2 0 0 0 0
25 28 1 0 0 0 0
26 59 1 0 0 0 0
27 31 1 0 0 0 0
27 32 2 0 0 0 0
28 60 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 33 2 0 0 0 0
31 65 1 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 68 1 0 0 0 0
39 41 2 0 0 0 0
39 69 1 0 0 0 0
40 42 2 0 0 0 0
40 70 1 0 0 0 0
41 42 1 0 0 0 0
41 71 1 0 0 0 0
42 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] benzoate
4.2 InChl
InChI=1S/C33H30ClN5O3/c1-22-19-24(28-21-27(13-14-29(28)34)42-32(40)23-7-3-2-4-8-23)20-30-31(22)36-33(38-37-30)35-25-9-11-26(12-10-25)41-18-17-39-15-5-6-16-39/h2-4,7-14,19-21H,5-6,15-18H2,1H3,(H,35,36,38)
4.3 InChlKey
JMGXJHWTVBGOKG-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(=O)C6=CC=CC=C6)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
