3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 76 0 0 0 0 0 0 0999 V2000
-2.6354 -2.9312 -0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3846 -0.2383 -0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0653 -1.2142 0.1321 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7383 1.1003 -0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9566 -0.9938 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9508 1.2445 0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3595 1.2011 -0.0732 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9860 1.2467 -0.0717 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9170 -0.8396 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9176 -1.0835 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0509 -0.3687 1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4401 -0.9496 -1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5688 -0.2567 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0353 0.1324 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5218 -1.1363 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9342 0.4059 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4877 0.4632 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0269 2.4519 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0858 -0.7124 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6401 1.3472 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2301 -1.6558 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4910 -0.9175 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7440 -1.7061 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4172 2.5039 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3428 0.8732 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7409 -0.3423 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2952 1.7171 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8810 -2.0046 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8234 -1.9533 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2481 3.6163 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7888 0.4988 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2458 -1.5239 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0732 3.7473 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1183 -2.6471 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0607 -2.5959 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9158 4.8463 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3056 4.9132 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2747 -1.7012 -2.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1545 -1.5947 2.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7081 -2.9427 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4979 -0.7902 -2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6510 -2.1323 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7886 -1.3381 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7251 0.4059 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7007 0.0558 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8069 -1.6658 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0317 -0.4559 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8331 0.7710 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8953 -1.8758 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8632 -0.1444 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9893 -1.3695 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3570 -1.6674 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3664 2.0258 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0439 -1.0112 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0007 2.6676 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1663 3.5894 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1285 -2.6020 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8228 2.2440 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1558 3.8057 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6371 -2.9241 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5350 -2.8336 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3379 5.7657 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7992 5.8814 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8865 -2.0886 -3.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 -2.1644 -2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1844 -0.6199 -2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0495 -0.5089 2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1673 -2.0630 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7313 -1.9378 3.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6716 -3.4428 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 16 2 0 0 0 0
6 24 1 0 0 0 0
7 17 2 0 0 0 0
7 31 1 0 0 0 0
8 25 1 0 0 0 0
8 31 1 0 0 0 0
8 58 1 0 0 0 0
9 31 2 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
17 22 1 0 0 0 0
18 24 1 0 0 0 0
18 30 2 0 0 0 0
19 26 1 0 0 0 0
19 52 1 0 0 0 0
20 27 2 0 0 0 0
20 53 1 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
22 23 1 0 0 0 0
22 32 2 0 0 0 0
24 33 2 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
28 34 1 0 0 0 0
28 38 1 0 0 0 0
29 35 2 0 0 0 0
29 39 1 0 0 0 0
30 36 1 0 0 0 0
30 56 1 0 0 0 0
32 57 1 0 0 0 0
33 37 1 0 0 0 0
33 59 1 0 0 0 0
34 40 2 0 0 0 0
34 60 1 0 0 0 0
35 40 1 0 0 0 0
35 61 1 0 0 0 0
36 37 2 0 0 0 0
36 62 1 0 0 0 0
37 63 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(2,6-dimethylphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
4.2 InChl
InChI=1S/C31H30N8O/c1-20-7-6-8-21(2)27(20)39-29(40)24-19-32-30(35-28(24)38-26-10-5-4-9-25(26)34-31(38)39)33-22-11-13-23(14-12-22)37-17-15-36(3)16-18-37/h4-14,19H,15-18H2,1-3H3,(H,32,33,35)
4.3 InChlKey
BHJJWVDKNXABFS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)N2C(=O)C3=CN=C(N=C3N4C2=NC5=CC=CC=C54)NC6=CC=C(C=C6)N7CCN(CC7)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
