3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
0.6927 -0.1004 1.6854 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8493 -1.0572 2.5160 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9016 2.5036 1.8379 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6233 -0.3378 -1.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5718 3.1941 -0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4806 3.0436 -1.9215 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2715 0.0120 -2.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7874 -2.3432 -0.9468 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1513 1.4688 1.2003 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2621 0.8070 2.2513 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1170 0.4634 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1392 -0.0145 3.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2595 2.1546 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0323 1.5012 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4395 0.4008 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4100 -0.7187 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6432 -0.2589 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7687 0.6952 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4315 0.2178 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8289 1.9753 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0567 -1.5638 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2973 -1.6593 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0289 1.3346 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1060 -1.4193 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6611 -0.2412 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2316 -2.0258 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9219 -1.4200 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0414 -2.6423 -1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4981 -1.3180 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6053 -0.4378 -3.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1595 -2.2139 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2794 1.5573 2.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5114 -0.5091 3.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8612 0.6121 3.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5879 1.6131 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5814 2.8197 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5046 -2.5792 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6573 1.6927 -2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5398 -1.7863 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5689 -2.8997 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6444 -2.3344 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4269 -3.6006 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0242 -2.8024 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1249 -0.9856 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5365 -0.5187 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9505 -2.2173 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 3.2027 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2170 -0.1659 -4.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4862 -1.5257 -3.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6282 0.0461 -3.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5601 -1.2527 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2765 -2.3108 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7213 -3.0164 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 9 1 0 0 0 0
3 36 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 13 2 0 0 0 0
6 20 1 0 0 0 0
6 47 1 0 0 0 0
7 25 1 0 0 0 0
7 30 1 0 0 0 0
8 27 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
11 18 2 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
16 22 2 0 0 0 0
17 19 2 0 0 0 0
17 24 1 0 0 0 0
18 25 1 0 0 0 0
18 35 1 0 0 0 0
19 23 1 0 0 0 0
20 23 2 0 0 0 0
21 26 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
22 27 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 27 2 0 0 0 0
26 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,14R)-11,14-dihydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
4.2 InChl
InChI=1S/C23H22O8/c1-22(2)6-5-11-14(31-22)8-13(24)19-20(11)30-18-10-29-15-9-17(28-4)16(27-3)7-12(15)23(18,26)21(19)25/h5-9,18,24,26H,10H2,1-4H3/t18-,23-/m1/s1
4.3 InChlKey
OFLCPNIRDVOOEZ-WZONZLPQSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C(C3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC)O)C
4.5 lsomeric SMILES
CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)O)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
