3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
0.4164 -2.3850 0.0517 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9850 3.1821 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6259 -5.3074 0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0624 0.3689 0.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8656 -6.6151 -0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3398 2.3782 -0.2421 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.3516 3.3273 -0.1332 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3638 -0.1277 -0.1918 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7301 2.7643 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1507 2.4195 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5684 2.0926 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6476 2.3221 1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8203 2.8935 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5174 3.3424 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9296 2.8780 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7710 1.1231 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 1.2288 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 2.6835 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4622 0.0790 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6091 -1.2692 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 -1.1253 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8815 -2.5779 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9255 0.1532 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6273 -3.2896 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1347 -3.2718 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6988 0.1567 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5426 0.2217 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5619 -4.6241 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1335 -4.6135 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8515 -5.3882 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0889 0.2289 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9327 0.2939 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7058 0.2975 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7485 1.0071 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0351 1.5975 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0375 0.6423 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2862 2.9127 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8073 3.8521 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7234 3.1851 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7013 1.4780 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8595 1.0743 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9723 2.0063 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9963 1.3066 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7874 2.4487 2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2328 2.4866 -2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5427 3.9317 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0329 4.3246 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4376 3.4722 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3594 1.8702 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7367 3.5308 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 4.3162 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3698 -0.2040 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0603 -2.7134 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2324 0.0983 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9536 0.2208 2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0571 -5.1790 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6539 0.2009 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4079 0.3477 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4136 -6.2568 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1379 1.8039 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9720 0.2639 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6292 0.1499 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2990 -0.1262 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9634 1.1466 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5645 3.6008 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2204 3.3333 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 24 1 0 0 0 0
2 18 2 0 0 0 0
3 28 1 0 0 0 0
3 59 1 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
5 30 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
7 18 1 0 0 0 0
7 51 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 52 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
25 29 2 0 0 0 0
25 53 1 0 0 0 0
26 31 1 0 0 0 0
26 54 1 0 0 0 0
27 32 2 0 0 0 0
27 55 1 0 0 0 0
28 30 1 0 0 0 0
29 30 1 0 0 0 0
29 56 1 0 0 0 0
31 33 2 0 0 0 0
31 57 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
34 35 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
14-cycloheptyl-6-hydroxy-10-[4-(2-methylprop-2-enoxy)phenyl]-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
4.2 InChl
InChI=1S/C29H29N3O5/c1-16(2)15-36-19-11-9-17(10-12-19)22-23-28(32(31-29(23)35)18-7-5-3-4-6-8-18)30-24-20-13-14-21(33)25(34)26(20)37-27(22)24/h9-14,18,30,34H,1,3-8,15H2,2H3,(H,31,35)
4.3 InChlKey
QLXXDTUSCJSIKJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)COC1=CC=C(C=C1)C2=C3C(=C4C=CC(=O)C(=C4O3)O)NC5=C2C(=O)NN5C6CCCCCC6
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
