3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 1 0 0 0 0 0999 V2000
-0.8059 -4.2326 0.7372 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2164 2.5690 2.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5261 -2.4452 -1.6830 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9457 -1.0746 4.5883 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1016 1.7264 -1.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1374 3.4486 0.1649 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1241 -0.0758 -1.4866 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1520 -0.9815 -1.4307 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8362 -1.8130 -0.1419 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0859 0.9855 -0.3331 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1607 -1.1568 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 -2.1690 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 -0.9174 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4489 0.4243 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4592 -0.2660 -1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 1.6402 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4718 -1.2324 -1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3408 -3.2627 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3823 -1.4166 2.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5664 1.2511 2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5901 0.9456 -2.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5539 -0.8078 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2277 -2.3386 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6684 -3.3427 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4639 -0.5865 3.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0642 0.7454 3.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7430 2.7353 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3482 1.1460 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8141 1.6146 -2.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7778 -0.1387 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9917 3.3444 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5970 1.7551 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9079 1.0724 -1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9188 2.8543 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 0.3803 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1528 -1.6560 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4693 -2.7027 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6299 1.7707 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8965 -0.4502 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 -2.4522 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7686 1.3818 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4975 -1.7594 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2844 -4.1899 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1481 1.3862 4.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0298 3.1245 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1439 0.2806 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9043 2.5545 -2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6278 -0.5682 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4842 -4.9083 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3678 2.9725 2.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2368 4.1998 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3123 1.3607 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7512 -1.6722 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1768 -2.0120 4.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0103 2.5455 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6504 2.9809 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 49 1 0 0 0 0
2 20 1 0 0 0 0
2 50 1 0 0 0 0
3 23 1 0 0 0 0
3 53 1 0 0 0 0
4 25 1 0 0 0 0
4 54 1 0 0 0 0
5 33 1 0 0 0 0
5 55 1 0 0 0 0
6 34 1 0 0 0 0
6 56 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 38 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 27 2 0 0 0 0
16 28 1 0 0 0 0
17 23 2 0 0 0 0
17 39 1 0 0 0 0
18 24 2 0 0 0 0
19 25 2 0 0 0 0
19 40 1 0 0 0 0
20 26 2 0 0 0 0
21 29 1 0 0 0 0
21 41 1 0 0 0 0
22 30 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
26 44 1 0 0 0 0
27 31 1 0 0 0 0
27 45 1 0 0 0 0
28 32 2 0 0 0 0
28 46 1 0 0 0 0
29 33 2 0 0 0 0
29 47 1 0 0 0 0
30 33 1 0 0 0 0
30 48 1 0 0 0 0
31 34 2 0 0 0 0
31 51 1 0 0 0 0
32 34 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,8S,9R,16R)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol
4.2 InChl
InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)27(23)20-10-18(32)12-22(34)26(20)28/h1-12,23-24,27-34H/t23-,24+,27-,28+/m0/s1
4.3 InChlKey
LJHNYAXAPRDORG-RQDZCNCFSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1[C@@H]2[C@@H]3[C@H](C4=C([C@H]2C5=C3C=C(C=C5O)O)C=C(C=C4O)O)C6=CC=C(C=C6)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
