3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
2.8894 2.1186 -0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6063 -1.8308 0.7817 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8358 1.3509 -0.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1762 -2.4068 -0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 -4.5493 -0.2901 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5266 0.3289 0.1884 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4723 -0.7433 -0.1295 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1830 1.6230 -0.5573 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0686 -0.1772 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8597 1.2088 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5549 1.7381 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9351 -1.0132 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6612 0.5973 1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5522 0.8701 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3788 -0.5283 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2918 1.5186 -2.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0854 2.7258 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3246 3.1823 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4913 -1.5100 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9127 3.6423 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2447 3.1725 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5281 2.7670 1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2060 -2.8214 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9231 -2.3608 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9383 -1.2092 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1639 -3.3461 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6452 -1.0199 -1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5844 -1.1171 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0101 -0.7357 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9493 -0.8330 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6621 -0.6423 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5104 -0.0096 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6398 -1.1257 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8963 2.3967 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7451 1.0377 2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8828 -0.2740 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4670 1.3197 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2874 1.1793 -2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5472 0.8388 -2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1068 2.4978 -2.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1500 3.8701 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0789 4.7162 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5557 4.2016 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9663 3.1063 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1145 2.5180 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7347 2.3988 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 3.7805 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3930 2.1143 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9894 -3.5760 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9007 -3.2951 1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6881 -1.7366 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2232 -2.6157 -0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1501 -1.0874 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0414 -1.2604 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5648 -0.5858 -2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4568 -0.7587 2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7246 -0.4200 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 24 1 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
4 12 1 0 0 0 0
4 26 1 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
8 16 1 0 0 0 0
8 34 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
15 19 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 23 2 0 0 0 0
19 25 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(16R,17R,18R)-18-methoxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
4.2 InChl
InChI=1S/C26H26O5/c1-14-15(2)29-23-17-11-12-26(3,4)31-24(17)20-18(16-9-7-6-8-10-16)13-19(27)30-25(20)21(23)22(14)28-5/h6-15,22H,1-5H3/t14-,15-,22-/m1/s1
4.3 InChlKey
STOSFQGFUXQJCN-DOQJBMMISA-N
4.4 Canonical SMILES
CC1C(OC2=C(C1OC)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C
4.5 lsomeric SMILES
C[C@@H]1[C@H](OC2=C([C@@H]1OC)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(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
