3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
0.3538 -2.7514 -0.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4198 -0.3621 0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2612 1.2483 0.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3275 1.6930 0.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7384 0.9213 -1.6452 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3194 3.7496 0.3303 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9011 -2.2646 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2049 -0.8608 -0.2871 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0750 0.0823 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2833 -0.4938 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9006 -2.3442 1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9625 -3.2492 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4060 -1.8756 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4412 0.2944 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6718 -2.4491 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7077 -0.2738 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8186 -1.6534 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 0.5309 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8812 0.5841 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7515 1.9024 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3504 0.9692 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4313 2.5377 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3752 0.9660 1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3763 1.3061 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7286 1.7928 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2410 -0.9080 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6422 -3.3563 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8775 -2.0833 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 -1.6790 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7334 -4.2734 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9742 -3.2637 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9672 -2.9957 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7737 -3.5226 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7916 -2.1239 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8630 0.1360 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6238 2.5459 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4408 1.3796 2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1815 1.5744 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4868 -0.0556 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2465 1.2517 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4987 1.1797 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8662 2.8278 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9014 1.7487 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 9 2 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
5 18 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(9R)-8,8-dimethyl-2,10-dioxo-9H-pyrano[2,3-f]chromen-9-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C19H18O6/c1-5-10(2)18(22)24-17-15(21)14-12(25-19(17,3)4)8-6-11-7-9-13(20)23-16(11)14/h5-9,17H,1-4H3/b10-5+/t17-/m0/s1
4.3 InChlKey
PGOMXBOHQUBUMI-HQWZXOHUSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C(=O)C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@H]1C(=O)C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C
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 |
| 白花前胡 |
Whiteflower Hogfennel |
Peucedanum praeruptorum |
| 紫花前胡 |
Peucedanidecursivi Radix |
- |
7. 相关靶点
8. 相关疾病
