3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-5.1866 1.3993 -0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7405 -0.9389 -0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 2.3421 0.4402 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4705 -1.4151 0.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1783 0.3372 2.1451 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8920 0.9097 -0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5592 -1.7418 -0.8567 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.2194 -2.4468 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3560 -2.8118 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2292 -1.3529 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6677 -1.5522 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3747 -0.2098 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9231 0.0278 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7118 1.0405 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2082 1.2092 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5742 0.4990 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8782 1.0141 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5272 -1.7288 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7846 -0.2317 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1356 0.5939 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4513 -0.7394 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0674 -2.0198 -2.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4879 2.2170 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5303 0.9453 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8811 2.1710 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2010 0.4211 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 3.1307 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7843 -1.9281 1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5447 0.8592 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6160 -2.1964 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7632 -3.3518 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2111 -3.7260 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0404 -3.0601 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3578 -2.3958 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3266 -1.6169 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0403 2.2733 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1306 0.8912 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8028 -2.7749 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6353 -2.9562 -2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7124 -1.2084 -2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 -2.0872 -2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 3.1918 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4491 3.0969 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5397 0.5771 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0500 0.5727 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7683 3.5168 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4818 2.5636 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0675 3.9825 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8914 -1.9999 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5319 -1.2958 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2043 -2.9302 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6239 0.8227 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3135 1.7544 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2477 -0.0383 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 26 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 17 1 0 0 0 0
3 27 1 0 0 0 0
4 19 1 0 0 0 0
4 28 1 0 0 0 0
5 16 2 0 0 0 0
6 24 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 18 2 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 24 2 0 0 0 0
20 21 2 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,8,21-trimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one
4.2 InChl
InChI=1S/C22H25NO6/c1-23-8-7-14-10-18-21(29-12-28-18)22(27-4)19(14)16(24)9-13-5-6-17(25-2)20(26-3)15(13)11-23/h5-6,10H,7-9,11-12H2,1-4H3
4.3 InChlKey
LLTCRRPEZHDFFY-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C(=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OC)OCO3
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
