3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
2.3550 -0.0683 -0.4642 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3737 -0.2219 0.7098 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3709 -1.5040 2.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3059 -1.4058 0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2626 2.2606 -1.6212 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2439 0.2000 0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4376 2.6522 -1.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8339 -1.8458 -0.4706 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0733 0.3837 0.6913 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3219 -0.0706 1.9642 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3300 0.9524 -1.4579 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2211 1.8966 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 2.0328 -0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8300 0.3344 2.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1574 -0.2693 0.9696 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9503 1.5402 -1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0169 0.4520 3.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7977 0.3200 -2.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8063 0.7517 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2503 1.4547 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0805 1.1383 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3675 2.0938 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1259 0.7929 1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6413 -2.1133 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0102 -3.2700 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2629 -0.1422 1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 -3.5091 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8126 -4.0686 -1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4222 -0.7673 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3424 2.4420 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1091 2.3008 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3288 1.8066 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0663 3.0432 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7313 1.4271 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4471 0.0200 2.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9380 -0.6855 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9603 2.2332 -2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5355 0.0556 4.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0603 0.1210 3.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9952 1.5447 3.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1055 -0.4666 -3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7731 -0.1644 -2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8818 1.0590 -3.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2833 -1.1147 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8991 -1.7833 2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7568 0.1173 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4482 1.7132 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6036 0.7577 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8709 -0.8553 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7750 -4.4103 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 -3.6399 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0248 -2.6677 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4128 -4.9277 -2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8807 -3.8999 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0954 -1.6622 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8191 -0.0723 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2266 -1.0437 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 44 1 0 0 0 0
3 10 1 0 0 0 0
3 45 1 0 0 0 0
4 15 1 0 0 0 0
4 24 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
7 22 2 0 0 0 0
8 24 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 29 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2E)-6-(ethoxymethyl)-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
4.2 InChl
InChI=1S/C21H28O8/c1-6-26-11-13-16-14(28-18(13)23)9-19(4)7-8-21(25,29-19)20(5,24)10-15(16)27-17(22)12(2)3/h9,15,24-25H,2,6-8,10-11H2,1,3-5H3/b14-9+
4.3 InChlKey
UBMOPFJLLXVNIM-NTEUORMPSA-N
4.4 Canonical SMILES
CCOCC1=C2C(CC(C3(CCC(O3)(C=C2OC1=O)C)O)(C)O)OC(=O)C(=C)C
4.5 lsomeric SMILES
CCOCC1=C/2C(CC(C3(CCC(O3)(/C=C2/OC1=O)C)O)(C)O)OC(=O)C(=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
7. 相关靶点
8. 相关疾病
