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
-1.6991 0.8842 -1.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5941 0.7956 1.2341 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3505 1.7998 -0.3156 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6013 1.0765 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3237 0.9711 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4052 0.5131 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6473 0.5236 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5278 2.2665 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2420 -0.3557 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7647 3.0152 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2672 1.8815 1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1672 -0.3636 -1.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2247 -0.1556 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5785 -0.6046 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4854 -0.8041 -1.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7674 0.1271 0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6104 -0.8557 -3.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4537 -0.8655 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6465 -1.3882 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9711 0.1168 1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8568 -1.4089 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0143 -0.6669 1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1814 -1.7970 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8027 -2.2341 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4055 -2.4710 1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2155 1.7534 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2198 0.7695 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9911 2.9512 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8842 3.5216 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3742 2.7089 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3362 3.7436 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2920 2.2365 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6409 0.1183 1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5919 -0.8463 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9329 -1.4880 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4488 1.4054 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0242 -1.5410 -3.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5029 -1.3969 -2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9132 -0.0154 -3.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7820 -0.5700 2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5387 -1.9727 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0943 0.6949 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6815 -2.0113 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9623 -0.6966 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6559 -2.1034 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9677 -1.6862 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5331 -3.2956 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2558 -3.5544 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6371 -2.1206 2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2743 -2.2641 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 0 0 0 0
2 16 1 0 0 0 0
2 36 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 13 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 2 0 0 0 0
8 11 2 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 15 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 15 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 23 2 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 25 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
3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazole
4.2 InChl
InChI=1S/C23H25NO/c1-15(2)8-7-12-23(4)13-11-18-21-19(14-16(3)22(18)25-23)17-9-5-6-10-20(17)24-21/h5-6,8-11,13-14,24H,7,12H2,1-4H3
4.3 InChlKey
HTNVFUBCWIYPJN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C3=C1OC(C=C3)(C)CCC=C(C)C)NC4=CC=CC=C42
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 |
| 豆叶九里香 |
Euchretaleaf Common Jasminorange |
Murraya euchrestifolia [Syn. Clausena euchrestifol |
| 九里香 |
Common Jasminorange Equivalent plant: Murraya pani |
Murraya paniculata [Syn. Chalcas paniculata] |
| 小叶九里香 |
Littleleaf Common Jasminorange |
Murraya paniculata var. exotica |
| 印度九里香 |
Indian Common Jasminorange |
Murraya koenigii |
| 中华九里香 |
Chinese Common Jasminorange |
Murraya exotica |
7. 相关靶点
8. 相关疾病
