3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
0.2358 2.0591 -0.4481 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8218 -0.5448 0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6699 3.5736 -0.7097 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6823 1.4070 -0.5608 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1170 -2.5377 -0.6932 N 0 0 1 0 0 0 0 0 0 0 0 0
0.0623 -0.2406 0.3184 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5907 1.1679 0.3088 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4649 0.2683 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0337 -1.1121 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0553 1.0747 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5827 -0.9473 1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4892 1.5914 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6456 -2.5046 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7818 0.1906 0.9610 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6437 -0.4459 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8962 -0.7759 1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6098 -1.9486 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6645 2.2905 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8504 0.2573 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8576 1.6176 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 -3.9258 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7077 0.1933 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7401 -0.7081 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5819 1.6023 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3808 -0.5861 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0879 -1.2988 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1591 0.7060 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4676 2.0910 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0159 -1.6449 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1708 -3.0841 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3935 -3.0265 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2394 0.8471 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 -1.3288 2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6378 -2.2871 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0321 -2.2899 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8017 -0.2602 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8098 2.1261 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1960 -4.5529 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6766 -3.9697 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2730 -4.3656 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7478 3.8570 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2918 -1.2237 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2576 -1.4277 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4453 -0.1104 -1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 41 1 0 0 0 0
4 22 2 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 16 2 0 0 0 0
11 29 1 0 0 0 0
12 18 2 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] acetate
4.2 InChl
InChI=1S/C18H21NO4/c1-11(20)22-13-5-6-18-7-8-19(2)10-12-3-4-14(21)17(16(12)18)23-15(18)9-13/h3-6,13,15,21H,7-10H2,1-2H3/t13-,15-,18+/m0/s1
4.3 InChlKey
LBXRKDGNBSYDML-DHSIGJKJSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1C[C@H]2[C@]3(CCN(CC4=C3C(=C(C=C4)O)O2)C)C=C1
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
