3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 76 0 1 0 0 0 0 0999 V2000
3.9590 -0.4663 -1.7144 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9239 -0.0946 1.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4769 -2.8327 -0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0179 -3.3984 0.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6033 -3.8198 -1.7534 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0206 -1.5508 3.4347 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0579 3.5686 0.7175 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9356 3.1869 -3.3358 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9413 -1.8398 -1.3046 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6802 -2.0268 0.0169 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8212 -1.5222 1.1759 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5210 -2.4568 -1.3287 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3796 -1.9797 1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7966 -2.4193 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5677 -1.9427 2.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2207 0.4498 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2185 0.6393 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2965 -2.8102 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1665 -2.3985 2.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4951 1.3309 -1.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4940 1.7046 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 -3.2855 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7557 2.3715 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7551 2.5603 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4292 -2.4562 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9775 3.2913 -2.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3192 4.4346 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 4.3566 -1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8372 -2.9508 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4005 5.4887 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3537 4.8781 1.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0926 -3.9281 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8841 -2.4312 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4104 4.0313 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3950 -4.3858 -1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1864 -2.8889 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4418 -3.8661 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6169 4.6073 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1819 2.6722 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5950 3.8244 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1600 1.8893 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3666 2.4654 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5310 -2.3592 -2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6202 -1.4612 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2575 -1.9175 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9079 -1.9317 -2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5164 -3.4662 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9525 -3.8233 -2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4466 -2.3824 3.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5147 1.1937 -2.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5021 1.8601 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2583 -3.2587 1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6694 -4.3395 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8930 -2.4782 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4539 -1.4026 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3454 5.0494 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9547 6.1612 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3380 6.1093 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8345 5.6818 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8077 4.2789 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2851 -4.3419 -1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6973 -1.6700 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5939 -5.1471 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0015 -2.4845 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4558 -4.2225 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8060 5.6653 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2580 2.1999 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5344 4.2729 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9844 0.8324 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1281 1.8554 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
4 10 1 0 0 0 0
4 47 1 0 0 0 0
5 12 1 0 0 0 0
5 48 1 0 0 0 0
6 15 2 0 0 0 0
7 24 1 0 0 0 0
7 27 1 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 43 1 0 0 0 0
10 11 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 45 1 0 0 0 0
12 14 1 0 0 0 0
12 46 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 49 1 0 0 0 0
20 23 2 0 0 0 0
20 50 1 0 0 0 0
21 24 2 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
25 29 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 30 1 0 0 0 0
28 56 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 31 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 34 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 35 1 0 0 0 0
32 61 1 0 0 0 0
33 36 2 0 0 0 0
33 62 1 0 0 0 0
34 38 2 0 0 0 0
34 39 1 0 0 0 0
35 37 2 0 0 0 0
35 63 1 0 0 0 0
36 37 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
38 40 1 0 0 0 0
38 66 1 0 0 0 0
39 41 2 0 0 0 0
39 67 1 0 0 0 0
40 42 2 0 0 0 0
40 68 1 0 0 0 0
41 42 1 0 0 0 0
41 69 1 0 0 0 0
42 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,14S,21R,22R)-21,22-dihydroxy-8,18-bis(2-phenylethyl)-2,9,13,19-tetraoxapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3(12),4,7,10,15(20),17-hexaene-6,16-dione
4.2 InChl
InChI=1S/C34H28O8/c35-24-15-21(13-11-19-7-3-1-4-8-19)39-26-18-28-27(17-23(24)26)42-34-30(37)32-29(33(41-28)31(34)38)25(36)16-22(40-32)14-12-20-9-5-2-6-10-20/h1-10,15-18,30-31,33-34,37-38H,11-14H2/t30-,31+,33-,34+/m0/s1
4.3 InChlKey
SIOVCMAAJKGHIS-CQTJZZDYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC2=CC(=O)C3=CC4=C(C=C3O2)O[C@@H]5[C@H]([C@H](O4)[C@H](C6=C5C(=O)C=C(O6)CCC7=CC=CC=C7)O)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
