3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
4.4841 1.2522 -1.3897 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5663 0.8477 1.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2707 1.7509 1.3345 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3851 1.8452 -1.0254 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0365 -2.7454 -0.3135 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6294 -1.7916 -1.2235 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6249 -2.0055 0.8209 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4835 -0.9818 -1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4530 -1.3011 1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6156 -0.8612 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6475 -0.9891 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5028 -0.5985 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 -0.4727 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8247 -3.8533 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 -0.2271 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6671 -0.5329 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 0.2767 1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4807 0.4752 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5129 0.6483 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5839 0.4174 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4050 0.8996 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4910 0.9203 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1603 2.5084 -1.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2719 1.9808 2.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4656 1.1848 1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5661 1.3525 -1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 -2.3517 -1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1725 -2.7186 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9829 -1.6330 -2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0522 -0.1383 -2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9665 -2.0477 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0112 -0.5796 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7377 -3.5365 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1211 -4.4358 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2820 -4.5401 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7120 -0.4162 -2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7437 -0.9189 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3313 0.4707 2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4178 0.8656 -2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9101 3.2448 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3261 2.3984 -2.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0355 2.8629 -2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0452 2.8534 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4312 1.7655 3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1529 2.2037 2.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0530 1.9886 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0604 0.7203 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2280 0.4471 2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1419 0.7310 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3118 0.7789 -2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1798 2.2082 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9S)-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
4.2 InChl
InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/t16-,17-/m0/s1
4.3 InChlKey
QEOWCPFWLCIQSL-IRXDYDNUSA-N
4.4 Canonical SMILES
CN1[C@H]2CC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C24)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 |
| 蓟罂粟 |
Mexican Pricklepoppy |
Argemone mexicana |
| 小唐松草 |
- |
- |
| 烟锅草 |
East-Asia Low Meadowrue |
Thalictrum thunbergii |
| 走稳唐松草 |
Rugose Meadowrue |
Thalictrum rugosum |
7. 相关靶点
8. 相关疾病
