3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-0.4739 2.8564 -0.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9225 3.9782 -0.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4633 0.5721 -0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4623 -2.2021 -0.1991 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7810 -2.3498 0.1184 N 0 0 1 0 0 0 0 0 0 0 0 0
1.6438 -0.1905 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5968 -1.6056 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8954 0.4716 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1667 -0.3381 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9493 -1.6572 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4455 0.5783 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8260 -0.0877 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8581 -1.4997 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3376 -2.2250 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5795 1.9877 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9791 1.8641 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8220 2.6205 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7731 -3.8043 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0798 0.5748 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0844 -2.1885 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2917 -0.1204 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2939 -1.5045 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9930 3.3262 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0658 0.9435 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4634 -0.5192 -1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9764 0.2125 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8514 -2.2709 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8061 -1.4875 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2702 -3.3113 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9493 2.3538 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7921 -4.2045 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2415 -4.2187 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3112 -4.1699 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1996 1.6390 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0927 -3.2773 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0351 4.3490 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1078 2.5171 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9721 3.7785 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3354 4.0948 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2654 -3.1538 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3069 0.0560 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9927 1.4812 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4019 1.6050 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 17 1 0 0 0 0
2 36 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 40 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
13 14 2 0 0 0 0
13 20 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-5,15-diol
4.2 InChl
InChI=1S/C19H19NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h6-9,21-22H,4-5H2,1-3H3
4.3 InChlKey
XPRXRILREFALSL-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C3=C4C=C(C(=CC4=CC1=C23)O)OC)OC)O
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
