3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-1.8392 1.9041 -0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0227 -0.4331 1.4045 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7257 1.6854 0.4992 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9337 0.9194 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0624 0.7206 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2678 0.2700 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1461 0.9229 1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5608 1.4217 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0912 0.5038 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1688 3.0746 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8925 0.4644 1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5220 -0.4572 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3673 -0.0817 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2927 -0.6580 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2416 1.6659 -1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5649 1.2141 -1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5814 -0.1735 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7074 -1.2005 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3713 -1.3230 1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6692 -0.8353 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5635 -1.4008 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5045 -2.0714 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9560 -0.9350 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6791 -2.7839 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2475 -2.4136 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7099 0.8210 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3790 1.4828 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7876 0.7414 2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3108 3.6565 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6064 3.6484 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9062 3.0179 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5114 -0.0787 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0201 -1.0560 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7974 -0.3641 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 -0.7444 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1552 2.2125 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1769 1.4133 -2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6659 0.2656 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9410 -0.9814 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2889 -1.7640 2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4125 -1.9153 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0985 -0.0702 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8115 -0.9612 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9656 -1.8441 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6013 -2.5211 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8095 -2.5180 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5387 -3.8681 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8566 -3.4334 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5525 -1.7419 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1850 -2.3650 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
2 6 1 0 0 0 0
2 14 1 0 0 0 0
2 35 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 12 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 9 2 0 0 0 0
7 11 2 0 0 0 0
7 28 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 29 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
12 18 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 25 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
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 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]carbazole
4.2 InChl
InChI=1S/C23H25NO/c1-15(2)6-5-12-23(4)13-11-18-21(25-23)10-8-17-19-14-16(3)7-9-20(19)24-22(17)18/h6-11,13-14,24H,5,12H2,1-4H3
4.3 InChlKey
YZBKHDJPIAYXQH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)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 |
| 凹叶厚朴 |
Twolobed Officinal Mangolia |
Magnolia biloba |
| 厚朴 |
Officinal Magnolia Equivalent plant: Magnolia bilo |
Magnolia officinalis |
| 小叶九里香 |
Littleleaf Common Jasminorange |
Murraya paniculata var. exotica |
| 印度九里香 |
Indian Common Jasminorange |
Murraya koenigii |
7. 相关靶点
8. 相关疾病
