3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
-0.8638 -0.3471 1.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9575 1.3959 -0.5592 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3155 0.9398 2.9005 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 2.4551 -0.9843 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3272 -0.3410 -0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3885 -1.9163 -1.4910 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2259 -0.3641 -1.4378 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7962 -1.7248 -0.8712 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6158 -2.7141 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3043 0.7586 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1165 0.0810 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2222 -2.7357 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0468 -2.2333 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1391 -0.7426 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3913 1.3431 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0932 1.1933 -1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6405 -2.4701 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4848 0.6618 1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6214 1.4392 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2903 0.0404 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9979 2.4232 -1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2512 2.4494 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0058 2.9607 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0426 -3.4545 1.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5324 -0.3804 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6818 0.5333 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2322 0.2758 1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1616 0.4732 2.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4124 -2.3040 -2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5330 0.1011 -2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5604 -1.6677 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5270 -3.7852 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4452 -2.5850 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5407 -2.7422 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1922 -3.7434 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3650 -2.5626 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7144 -2.7038 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 1.4326 -2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7243 0.3644 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3506 -2.5349 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7158 -1.4536 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0280 2.1680 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6938 3.2353 -2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2833 2.8644 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6566 3.8041 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0121 -4.4834 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3735 -3.3807 2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0614 -3.2466 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7580 -1.4439 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4762 0.3564 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4024 1.5890 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0633 0.9650 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6354 -0.7413 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6984 1.4618 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6094 0.3962 3.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3763 -0.2863 2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
11 19 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 24 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
20 25 2 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3'Z)-3'-butylidene-6'-propylspiro[4,5-dihydro-2-benzofuran-3,7'-5,5a,6,7a-tetrahydro-4H-cyclobuta[g][2]benzofuran]-1,1'-dione
4.2 InChl
InChI=1S/C24H28O4/c1-3-5-11-19-16-13-12-14-17(8-4-2)24(21(14)20(16)23(26)27-19)18-10-7-6-9-15(18)22(25)28-24/h6,9,11,14,17,21H,3-5,7-8,10,12-13H2,1-2H3/b19-11-
4.3 InChlKey
TYSOMZQRYGBSKN-ODLFYWEKSA-N
4.4 Canonical SMILES
CCCC=C1C2=C(C3C(CC2)C(C34C5=C(C=CCC5)C(=O)O4)CCC)C(=O)O1
4.5 lsomeric SMILES
CCC/C=C\1/C2=C(C3C(CC2)C(C34C5=C(C=CCC5)C(=O)O4)CCC)C(=O)O1
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 |
| 川射干 |
Iridis Tectori Rhizoma |
- |
| 当归 |
root of Chinese Angelica |
Radix Angelicae sinensis |
7. 相关靶点
8. 相关疾病
