3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
3.2029 0.2132 0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8032 1.1089 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 -0.2232 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2819 1.3711 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1433 0.2242 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0490 -0.4714 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1039 2.1745 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5871 -1.1484 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2735 -1.3452 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9052 0.6249 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4825 1.9533 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8991 -1.6136 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3641 3.5961 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5715 -2.2794 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1890 -1.1433 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5309 -3.0418 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5814 2.2840 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5030 1.5166 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1521 0.3245 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2407 0.3216 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9132 -2.3394 -0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1996 2.7650 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9053 3.8327 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4720 4.3000 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0122 3.7790 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0873 -2.3442 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0895 -3.2449 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3183 -2.1229 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1585 -1.6189 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8548 -3.3011 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0552 -3.2908 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4146 -3.6825 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
8 14 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
11 22 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5,8-trimethyl-6,7-dihydrobenzo[e][1]benzofuran
4.2 InChl
InChI=1S/C15H16O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h6-8H,4-5H2,1-3H3
4.3 InChlKey
JSWOSPDHAFLJHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(CC1)C(=CC3=C2C(=CO3)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 |
| 郁金 |
Tuber - root of Common Turmeric |
Radix Curcumae |
7. 相关靶点
8. 相关疾病
