3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-4.4261 -1.3926 0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9404 0.8381 -0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1342 0.8329 2.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7628 -0.7695 -0.3804 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0127 1.8985 -0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5008 -1.6853 -0.6192 N 0 0 2 0 0 0 0 0 0 0 0 0
0.4558 -2.6434 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 -1.4070 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2972 -2.0723 1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 -0.1225 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2564 -0.9823 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7692 1.1387 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2732 1.3578 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8968 0.3720 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5300 0.8423 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7887 -0.2006 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9910 -2.1742 -1.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5719 -1.3413 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5923 2.2652 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8204 1.3354 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5814 0.9285 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4960 -0.3821 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 2.1628 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1203 0.9549 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7264 -1.7279 1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5818 0.5804 -1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0056 -1.1402 -1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7948 2.5336 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1546 -2.9769 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0736 -3.5400 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 -1.3081 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2750 -2.2863 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8797 -2.9002 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6787 -1.7292 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0826 0.9094 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0527 2.4310 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5198 -3.1296 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1582 -2.3096 -2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 -1.4493 -2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8813 -2.3830 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1491 3.2439 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5316 2.3809 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5875 3.0515 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5019 -1.0632 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8350 -1.6722 2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1048 -2.7537 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2446 -0.3735 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3834 1.3918 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6597 0.5241 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8018 -0.3004 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3904 -2.0018 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0591 -1.4169 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1502 3.0706 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4602 3.2534 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4043 1.7984 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 25 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 15 2 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 24 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 18 2 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
16 21 2 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
23 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4,10,11-tetramethoxy-6-methyl-5,7,8,14-tetrahydrobenzo[e][2]benzazecin-13-one
4.2 InChl
InChI=1S/C22H27NO5/c1-23-9-8-15-11-20(26-3)21(27-4)12-16(15)18(24)10-14-6-7-19(25-2)22(28-5)17(14)13-23/h6-7,11-12H,8-10,13H2,1-5H3
4.3 InChlKey
HUIJAZQRYSCNED-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C(=C(C=C3)OC)OC)OC)OC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 黑水野罂粟 |
Amur Poppy |
Papaver nudicaule ssp. amurense |
| 千屈菜 |
Spiked Loosestrife Equivalent plant: Lythrum ancep |
Lythrum salicaria |
| 日本千屈菜 |
Twoedged Loosestrife |
Lythrum anceps |
7. 相关靶点
8. 相关疾病
