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
-2.1830 -1.9578 0.4536 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4635 1.8276 -1.0055 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8072 0.3948 -1.2853 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0368 -1.6051 -0.6574 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2221 -0.8361 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3380 -0.7486 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0063 -0.3543 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8871 -1.5209 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4015 -0.7720 -1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7945 -0.7118 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5291 -2.9282 -1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1309 -0.3643 -1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0966 -0.1525 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7625 0.4727 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0726 0.5315 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1201 -1.8892 1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2174 -1.4927 1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2958 -0.1660 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1874 1.2049 -1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9260 1.2184 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4193 0.5029 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3636 1.1777 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6718 2.1756 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6828 0.4806 1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8272 2.8850 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3711 2.6276 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9774 -0.6383 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7079 -1.4480 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0160 -0.4935 -2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2468 -2.7702 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6894 -3.5147 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0073 -3.5503 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 0.2323 -2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2200 1.1117 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0596 0.2784 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5074 0.7936 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5562 -2.4906 2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8010 -1.7884 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3371 -0.6932 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1317 1.7274 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1900 0.9222 2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 -0.0871 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4878 0.0124 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9798 1.4994 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7487 2.7091 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9905 2.5365 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6396 3.9628 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9358 3.6322 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6951 1.9715 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2981 2.6685 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2428 2.2386 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 22 1 0 0 0 0
2 51 1 0 0 0 0
3 7 1 0 0 0 0
3 15 1 0 0 0 0
3 36 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 14 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 10 2 0 0 0 0
8 16 1 0 0 0 0
9 12 2 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 20 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
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
18 39 1 0 0 0 0
19 22 2 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol
4.2 InChl
InChI=1S/C23H25NO2/c1-14(2)6-5-10-23(4)11-9-17-21(26-23)8-7-16-18-12-15(3)20(25)13-19(18)24-22(16)17/h6-9,11-13,24-25H,5,10H2,1-4H3
4.3 InChlKey
WWXYBSVWYPHUPZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1O)NC3=C2C=CC4=C3C=CC(O4)(C)CCC=C(C)C
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 |
| 广西九里香 |
Kwangsi Jasminorange |
Murraya kwangsiensis |
7. 相关靶点
8. 相关疾病
