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
-1.2972 1.6974 -3.2776 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4571 1.4237 1.8583 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1475 -2.9359 -3.5992 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0283 5.3264 -0.4435 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7670 -1.3071 1.3079 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1441 -3.7828 0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3791 -0.5775 0.8034 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4230 0.5764 0.9674 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0278 1.4792 -0.2468 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0152 -0.0287 1.2623 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4688 -0.7813 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8367 0.4254 -1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3061 2.1350 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2934 1.4088 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8594 0.0701 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1241 -1.0370 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2404 -1.9226 -1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9567 0.5275 -2.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5662 3.4447 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4990 2.0482 1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2232 -0.8169 2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8088 0.4945 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3689 -1.8332 -2.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7206 -0.6184 -3.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7825 4.0506 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7429 3.3574 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3759 -2.0644 1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8873 -0.9324 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5364 -1.2796 2.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1220 0.0317 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3909 -2.9869 1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9023 -1.8549 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4858 -0.8553 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1541 -2.8822 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6453 -1.4952 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2605 1.1212 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7849 2.2278 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9471 0.0724 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 -2.8565 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1868 3.9905 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4981 -1.1477 2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5813 1.1820 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8110 -0.5718 -4.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6809 3.8487 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7870 -2.1579 2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7034 -0.1556 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8145 -1.9686 2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8527 0.3694 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3294 1.5630 -4.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2135 2.0229 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 -3.7853 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4867 -1.7651 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2777 -2.6999 -4.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2573 5.6546 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2870 -0.9124 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5684 -3.5603 -0.6149 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,16S)-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-NQPYUKKHSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C3C(C4=C(C2C5=C3C=C(C=C5O)O)C=C(C=C4O)O)C6=CC=C(C=C6)O)O
4.5 lsomeric 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
4.6 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
