3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
1.4159 2.1929 -0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5630 -0.1347 0.1729 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0439 -2.2610 -0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3481 -0.2389 -0.7681 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2452 2.2896 -2.0641 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7872 -1.5727 -1.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2973 -0.0993 0.3029 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0660 1.1622 0.6672 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9758 0.1410 -1.1703 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5488 1.1313 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0244 -1.4035 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 -0.1272 0.7654 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4979 -1.3426 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8095 1.6429 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 -0.5794 -1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4344 -0.1788 2.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5552 -0.8069 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5862 -0.3709 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6262 -1.2274 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4722 0.8769 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5946 -0.8180 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4408 1.2860 1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5020 0.4386 1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3663 -0.0945 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9482 1.3931 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8225 -0.1135 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6547 1.2306 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0452 2.0302 0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5654 -2.2376 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9512 -1.6347 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 -1.6635 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5303 -0.2784 -2.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9654 -1.0910 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0396 0.6638 2.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4781 -0.1639 2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4594 -0.0653 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7072 -2.2095 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6631 1.5600 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4206 -1.4781 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3705 2.2656 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2563 0.7575 2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 36 1 0 0 0 0
3 13 2 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 14 2 0 0 0 0
6 17 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,3aR,6S,7aR)-6-hydroxy-6-methyl-2,5-dioxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3-yl]methyl benzoate
4.2 InChl
InChI=1S/C17H18O6/c1-17(21)8-13-11(7-14(17)18)12(16(20)23-13)9-22-15(19)10-5-3-2-4-6-10/h2-6,11-13,21H,7-9H2,1H3/t11-,12-,13-,17+/m1/s1
4.3 InChlKey
BDKBBWGLLDEQEV-ZFRZLUBXSA-N
4.4 Canonical SMILES
CC1(CC2C(CC1=O)C(C(=O)O2)COC(=O)C3=CC=CC=C3)O
4.5 lsomeric SMILES
C[C@@]1(C[C@@H]2[C@H](CC1=O)[C@H](C(=O)O2)COC(=O)C3=CC=CC=C3)O
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 |
| 白毛藤 |
Herba Solani Lyrati |
- |
| 白芍 |
White peony root |
Radix Paeoniae Alba |
| 赤芍 |
Red Peony root |
Radix Paeoniae Rubra |
7. 相关靶点
8. 相关疾病
