3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
3.6718 0.4228 0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5688 -0.4422 -0.0109 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5046 2.2390 -0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0522 0.5301 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9493 -0.9906 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2656 -0.0101 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4047 0.0117 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1684 1.9262 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3735 0.8534 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2743 1.1057 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7446 -1.8956 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4882 -1.4446 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9292 2.7939 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 2.2344 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9911 -1.2761 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8463 -1.2894 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 -1.2406 -1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6698 0.9832 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3854 -1.4171 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2123 -0.3011 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9692 -2.7931 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9137 -2.9699 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8715 3.1806 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 -2.1480 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7959 3.8709 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0690 2.8929 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3737 -2.1669 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1742 -2.3346 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7368 -0.6497 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3214 -1.0752 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6181 -0.6011 -1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0498 -2.2841 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1197 -0.9898 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3018 1.8661 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1956 -3.5683 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5792 -2.9441 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5919 -2.9445 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9802 0.4391 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 20 1 0 0 0 0
2 38 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 10 2 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 18 1 0 0 0 0
11 12 2 0 0 0 0
11 22 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 19 2 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 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,3,10-trimethyl-7H-pyrano[3,2-g]carbazol-9-ol
4.2 InChl
InChI=1S/C18H17NO2/c1-10-8-12-14(9-15(10)20)19-13-4-5-16-11(17(12)13)6-7-18(2,3)21-16/h4-9,19-20H,1-3H3
4.3 InChlKey
KGHHJTRYOSFBOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1O)NC3=C2C4=C(C=C3)OC(C=C4)(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 |
| 蒙大拿山小橘 |
Montana Glycosmis |
Glycosmis montana |
7. 相关靶点
8. 相关疾病
