3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
3.5935 0.0727 -0.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6124 0.5901 0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9804 -2.2805 -1.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3604 -0.2523 -0.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1243 -3.3836 -0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3997 -3.8942 -0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0890 4.7119 -0.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5824 -0.8920 0.2475 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8964 -1.6653 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3964 -1.8222 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0309 -1.1759 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7035 0.1350 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9562 -2.7588 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0875 -0.7185 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 1.2828 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0846 -2.1764 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4574 -1.6623 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6608 -0.2888 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9885 1.2294 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9670 0.2332 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6741 1.1552 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0526 -0.6490 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5436 -2.5395 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2263 1.6674 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4916 2.0910 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8399 -2.0299 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2068 2.5409 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7919 2.3771 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5087 1.4220 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5310 1.3954 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3049 3.6026 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0145 3.6826 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5242 -0.4159 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3861 -2.5743 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4996 -2.3499 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9542 -3.2134 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7435 -2.3658 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2734 -3.5869 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1358 -0.0061 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0321 -1.2744 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0538 -0.1594 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8113 -2.7845 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4056 2.3741 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6852 3.1610 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6953 -2.7018 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2002 2.6647 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8069 2.2984 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8596 2.4588 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9271 1.2130 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3827 0.7609 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9655 1.1672 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8829 2.4310 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4053 0.7339 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6202 4.6316 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2764 -4.3149 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9524 4.4690 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 9 1 0 0 0 0
3 42 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 16 2 0 0 0 0
6 23 1 0 0 0 0
6 55 1 0 0 0 0
7 31 1 0 0 0 0
7 56 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 2 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
22 26 1 0 0 0 0
23 26 2 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 32 2 0 0 0 0
27 46 1 0 0 0 0
28 31 2 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 32 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7,7-dimethyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one
4.2 InChl
InChI=1S/C25H24O7/c1-24(2)8-7-14-18(32-24)11-16(27)20-21(28)15-10-19(25(3,4)29)30-17-9-12(26)5-6-13(17)22(15)31-23(14)20/h5-9,11,19,26-27,29H,10H2,1-4H3
4.3 InChlKey
BKIVBOLDWRIFMA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)O)O)C
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
