3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 62 0 1 0 0 0 0 0999 V2000
-0.9355 -4.3210 -0.3046 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1566 2.2661 -2.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 1.7330 2.4840 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5694 -2.2063 1.9804 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7679 -1.6682 -4.5496 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1315 1.6820 1.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1364 3.4505 -0.5114 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1382 0.0474 1.4178 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1222 -0.8813 1.4366 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7629 -1.8474 0.2578 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1119 0.9708 0.1509 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1966 -1.0355 1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6694 -2.1409 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8056 -1.0970 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3821 0.2537 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4398 -0.1936 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4478 1.6302 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4980 -1.0383 1.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4375 -3.2598 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2558 -1.7388 -2.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4845 0.9454 -2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6241 1.0857 1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5004 -0.8404 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 -2.1684 1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7556 -3.2674 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3227 -1.0417 -3.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 0.2983 -3.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7258 2.8144 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3960 1.0515 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8640 1.7156 1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7401 -0.2106 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9680 3.4274 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6382 1.6646 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9220 1.0674 1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9242 2.8524 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3077 0.5915 2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1335 -1.4528 2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3875 -2.7459 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6185 1.7742 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9020 -0.1870 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5641 -2.7806 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4081 -1.8446 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3802 -4.1379 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0174 0.8345 -4.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9896 3.2702 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2201 0.1175 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0066 2.7120 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5622 -0.7224 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 -4.1310 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2929 2.5657 -3.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 4.3520 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3809 1.2096 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9088 2.6081 2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9658 -3.0563 1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9877 -2.5901 -4.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0786 2.5581 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1615 4.2602 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 49 1 0 0 0 0
2 21 1 0 0 0 0
2 50 1 0 0 0 0
3 22 1 0 0 0 0
3 53 1 0 0 0 0
4 24 1 0 0 0 0
4 54 1 0 0 0 0
5 26 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 35 1 0 0 0 0
7 57 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 28 2 0 0 0 0
17 29 1 0 0 0 0
18 24 2 0 0 0 0
18 40 1 0 0 0 0
19 25 2 0 0 0 0
20 26 2 0 0 0 0
20 41 1 0 0 0 0
21 27 2 0 0 0 0
22 30 1 0 0 0 0
23 31 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
27 44 1 0 0 0 0
28 32 1 0 0 0 0
28 45 1 0 0 0 0
29 33 2 0 0 0 0
29 46 1 0 0 0 0
30 34 2 0 0 0 0
30 47 1 0 0 0 0
31 34 1 0 0 0 0
31 48 1 0 0 0 0
32 35 2 0 0 0 0
32 51 1 0 0 0 0
33 35 1 0 0 0 0
33 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,8R,9S,16S)-16-(2,4-dihydroxyphenyl)-8-(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/C28H22O7/c29-13-3-1-12(2-4-13)23-24-18(7-15(31)10-21(24)34)28-25-19(8-16(32)11-22(25)35)27(23)26(28)17-6-5-14(30)9-20(17)33/h1-11,23,26-35H/t23-,26+,27-,28-/m1/s1
4.3 InChlKey
MIPUQOUHHCMZTE-WIABGLAMSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1[C@H]2[C@@H]3[C@@H]([C@H](C4=C2C(=CC(=C4)O)O)C5=C3C=C(C=C5O)O)C6=C(C=C(C=C6)O)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
