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
2.9494 -2.0345 -0.1077 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6019 1.9265 -0.8034 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7928 -1.3575 -0.2102 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1403 2.4272 0.3245 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3079 4.5386 0.5844 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5400 -0.1951 -0.2644 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4654 0.8342 0.1069 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2166 -1.5540 0.3629 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0776 0.2355 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8989 -1.1490 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6057 -1.7006 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9260 1.0408 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9413 0.3055 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5207 -0.8604 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3770 0.5333 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2606 -1.6188 1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0337 -2.7696 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4108 -3.1390 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5090 1.4883 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8254 -3.6367 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0968 -3.1106 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6030 -3.0095 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2501 2.7954 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3768 1.5112 -2.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9495 1.1643 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1087 3.3405 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6561 0.8605 1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5895 1.1652 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0149 0.5546 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9483 0.8594 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6609 0.5542 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5515 -0.3917 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6301 1.2177 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9544 -2.2785 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0213 0.5654 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6945 -0.4583 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1954 1.1983 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2587 -1.3891 2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5452 -0.9322 2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9875 -2.6240 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2598 -3.7951 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9663 -4.7100 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7270 -2.9027 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3992 -4.1626 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9910 -2.4904 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 -2.4009 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8672 -4.0607 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8824 -2.7150 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0484 3.5306 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6499 0.7080 -2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3270 1.2523 -2.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9967 2.3826 -2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1654 0.8542 2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0466 1.3989 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5693 0.3153 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4513 0.8576 -2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7186 0.3150 -0.1493 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,17S,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+/m0/s1
4.3 InChlKey
STOSFQGFUXQJCN-SMASLZHESA-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
