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
-3.1780 -0.8937 -1.3145 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5692 -2.7113 0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7947 -1.8802 2.6412 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2951 0.2335 1.3113 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5852 -0.6957 -1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6696 1.8874 0.0983 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.5176 1.0662 0.6054 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7188 0.8570 -0.3889 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4920 2.6020 0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2354 1.1203 -1.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9022 3.0828 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8567 0.4202 1.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8455 0.5972 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3245 -0.5479 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1153 0.1643 -2.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0185 0.1737 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1733 -1.0449 1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0429 -1.4375 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8037 2.2124 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9799 0.6270 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2779 -0.2741 -1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2288 0.1952 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3760 -0.2655 -0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4486 -1.2409 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7193 -3.5998 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0680 1.4322 1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8870 -2.0799 -1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2144 3.0778 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1919 2.8967 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8706 2.1505 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0551 1.0179 -2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3559 3.5788 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8553 3.8114 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7332 0.8892 2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0414 0.5235 2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2535 0.4671 -3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4916 -0.8607 -2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4494 2.9398 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5009 2.6546 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4362 1.3507 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 0.9994 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 -0.6218 -2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1948 -0.9344 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7097 -0.7483 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5424 -2.3266 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1674 -4.5974 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 -3.6584 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6192 -3.3125 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4995 1.6248 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8822 1.3058 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4525 2.2813 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8841 -2.2656 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1652 -2.6988 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8880 -2.3461 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 17 2 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 20 2 0 0 0 0
14 18 2 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
16 21 2 0 0 0 0
17 18 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 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
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,10S)-4,5,11,12-tetramethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
4.2 InChl
InChI=1S/C21H27NO5/c1-22-9-8-20-12-15(23)18(26-4)19(27-5)21(20,22)7-6-13-10-16(24-2)17(25-3)11-14(13)20/h10-11H,6-9,12H2,1-5H3/t20-,21+/m0/s1
4.3 InChlKey
FFKKIUDOINNTGR-LEWJYISDSA-N
4.4 Canonical SMILES
CN1CCC23C1(CCC4=CC(=C(C=C42)OC)OC)C(=C(C(=O)C3)OC)OC
4.5 lsomeric SMILES
CN1CC[C@@]23[C@@]1(CCC4=CC(=C(C=C42)OC)OC)C(=C(C(=O)C3)OC)OC
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 |
| 金不换 |
Chinese Stephania |
Stephania sinica |
7. 相关靶点
8. 相关疾病
