3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-0.2696 -2.1893 1.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1368 -3.3180 1.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8174 -0.5890 -0.8866 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4904 -0.3557 0.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3288 -3.3570 -0.2679 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3249 -0.2600 0.8217 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3948 1.8824 -0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 -1.8639 0.6842 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8471 -2.0430 0.8077 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5838 -1.9493 -0.5368 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0782 -0.4274 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2350 -2.8066 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8353 -2.5932 -1.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5676 -3.0174 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4910 0.1553 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0265 0.8635 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0768 1.5792 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5102 0.8059 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1178 2.3457 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6634 2.0916 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2232 1.9364 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1297 -0.3767 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7283 3.6833 1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2740 3.4292 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3064 4.2250 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6171 1.8819 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5235 -0.4311 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2672 0.6982 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2122 -1.3165 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5536 -2.4596 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 -0.1219 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2862 0.2592 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3849 -2.7412 -2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0940 -3.5089 -2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2209 -1.9947 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6371 -3.3740 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4402 1.9337 2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6404 1.4968 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7285 2.8626 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5739 -1.2652 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7523 4.3027 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9476 3.8519 -2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 5.2666 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1962 2.7610 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0301 -1.3518 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3524 0.6559 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 35 1 0 0 0 0
2 9 1 0 0 0 0
2 36 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 12 2 0 0 0 0
6 15 2 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 26 1 0 0 0 0
21 39 1 0 0 0 0
22 27 2 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
4.2 InChl
InChI=1S/C21H18O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16,18,23,26H,13H2/t16-,18+,21-/m1/s1
4.3 InChlKey
UUNZIGRBVXAOSR-PLMTUMEDSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)OCC2(C(C(C=CC2=O)OC(=O)C3=CC=CC=C3)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C(=O)OC[C@@]2([C@H]([C@@H](C=CC2=O)OC(=O)C3=CC=CC=C3)O)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
7. 相关靶点
8. 相关疾病
