3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
1.7847 0.5839 -1.2719 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0411 -2.3522 0.7853 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7646 2.5990 0.6039 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1001 -2.3827 0.5123 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2375 -2.2102 -0.8629 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0696 -1.9535 -1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3373 -3.1754 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4173 -0.9060 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6545 2.6818 1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1772 2.5610 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9181 -2.9055 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7790 0.3483 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8661 2.6087 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6829 1.2804 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4397 -1.1876 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8503 1.5624 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0710 1.5839 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2141 1.3107 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0555 -2.5373 -1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5420 -3.0673 0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1089 0.0368 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0339 3.5808 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6089 -1.1256 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7362 -2.4915 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8008 1.3215 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 -0.2390 1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2311 1.0117 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3785 -2.3317 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7827 -2.8714 1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 2.5168 -2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2862 3.5277 -1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7265 -1.0774 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3195 0.1518 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4861 3.5470 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4971 -1.5111 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0060 -2.2894 -1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9016 -3.6197 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 -3.9519 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2936 1.9248 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4303 3.6465 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5324 3.4139 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6478 2.6560 2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2028 0.8145 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2082 -2.4243 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2761 -3.3620 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2718 -0.0370 1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7473 4.3897 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2825 2.2699 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6344 -0.4533 2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5707 1.7571 2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1176 -2.0669 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0615 -3.0145 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 2.4867 -2.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4313 4.2819 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1885 0.2172 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7710 -2.3903 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 4.4724 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6388 3.1847 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4526 3.7622 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0070 -1.9759 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 34 1 0 0 0 0
4 15 1 0 0 0 0
4 56 1 0 0 0 0
5 32 1 0 0 0 0
5 60 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 11 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 14 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 19 2 0 0 0 0
11 20 1 0 0 0 0
12 18 2 0 0 0 0
13 17 2 0 0 0 0
13 22 1 0 0 0 0
14 21 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 30 2 0 0 0 0
17 43 1 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
19 44 1 0 0 0 0
20 29 2 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 31 2 0 0 0 0
22 47 1 0 0 0 0
23 32 2 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 33 2 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
32 33 1 0 0 0 0
33 55 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
17-methoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,20-diol
4.2 InChl
InChI=1S/C29H26O5/c1-32-27-16-15-25(30)24-13-9-19-7-11-22(12-8-19)33-28-18-21(10-14-26(28)31)6-5-20-3-2-4-23(17-20)34-29(24)27/h2-4,7-8,10-12,14-18,30-31H,5-6,9,13H2,1H3
4.3 InChlKey
HPEUTCOXCXZTLM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C(=C(C=C1)O)CCC3=CC=C(C=C3)OC4=C(C=CC(=C4)CCC5=CC(=CC=C5)O2)O
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
