3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-1.0460 1.0392 0.1019 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2469 2.4914 -0.6244 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0354 -1.3518 -0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2267 -2.3291 -0.4129 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8045 -1.4876 0.7751 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6875 0.9113 -0.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5601 2.7357 -0.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1214 -0.0258 0.3832 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3116 1.0475 -0.3490 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6354 -0.1855 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6010 0.2087 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5622 -1.3431 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0170 -0.2457 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9309 2.4071 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 -1.3843 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0215 0.8261 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2808 0.0752 -0.3613 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6676 -1.4582 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0679 1.4411 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5852 -2.6092 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5473 -0.7538 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9808 -2.6489 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4910 0.4231 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4361 1.6634 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9141 -0.5246 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3574 0.6786 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3412 1.5513 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7930 -0.2256 1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1682 -2.4472 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3895 1.5208 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9162 0.0116 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3290 0.8814 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3248 3.1944 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9600 2.6366 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0593 1.1207 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8314 1.7063 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4704 0.2655 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0315 -3.5385 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2246 -1.6925 1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5050 -3.5894 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7831 2.6127 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7206 1.3171 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2034 1.7538 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6713 0.0410 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1760 -1.0267 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2578 2.9542 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6406 -1.9568 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2895 -3.0122 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8857 -3.1427 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3380 0.8934 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9798 2.5134 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4380 1.6300 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 12 2 0 0 0 0
5 25 1 0 0 0 0
5 29 1 0 0 0 0
6 26 1 0 0 0 0
6 30 1 0 0 0 0
7 27 1 0 0 0 0
7 46 1 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
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 19 1 0 0 0 0
11 21 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 18 2 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 23 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
19 24 2 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 27 1 0 0 0 0
23 28 2 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 26 2 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,6R,13S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
4.2 InChl
InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20+,21+/m1/s1
4.3 InChlKey
ZJMLELXRQUXRIU-CZAAIQMYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)[C@H]3[C@H](CO2)OC4=C(C3=O)C=CC5=C4C[C@@H](O5)C(=C)CO)OC
4.5 lsomeric SMILES
-
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
