3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-3.8367 0.7647 -0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2967 1.0697 0.2491 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3925 -1.6927 0.1155 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5133 -1.5922 -0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4020 -0.5626 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6359 -0.4367 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8067 -0.5690 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3320 0.6248 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4738 0.6575 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 0.2763 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7627 1.8529 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 -1.1133 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3645 1.8511 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8741 -1.7421 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5414 -1.8144 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4903 -0.3053 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5416 -0.4276 1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9176 1.0188 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0182 -1.8028 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4737 3.1679 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1438 0.3443 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1909 -1.0460 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8785 1.4766 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2743 -2.5723 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 2.7831 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4462 -2.6649 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0293 -2.7673 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8577 -0.2654 -2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1915 -1.1398 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0654 0.6282 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2449 -1.2676 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9461 -0.4761 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1177 0.5037 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8891 2.1039 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0492 -2.8864 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7760 4.0101 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 3.3063 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1242 3.2181 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0997 -1.0320 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8093 2.0073 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2055 2.1557 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1089 0.6093 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 22 1 0 0 0 0
3 39 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 2 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 18 2 0 0 0 0
11 13 2 0 0 0 0
11 20 1 0 0 0 0
12 19 2 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 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
4. 国际命名与标识
4.1 IUPAC Name
8-methoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-9-ol
4.2 InChl
InChI=1S/C19H19NO3/c1-10-7-13-12-8-16(22-4)15(21)9-14(12)20-17(13)11-5-6-19(2,3)23-18(10)11/h5-9,20-21H,1-4H3
4.3 InChlKey
CZZZOTXCAIDYOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC(=C(C=C42)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 印度九里香 |
Indian Common Jasminorange |
Murraya koenigii |
7. 相关靶点
8. 相关疾病
