3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 0 0 0 0 0 0999 V2000
-4.3483 -1.4411 2.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3483 -1.4412 -2.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0699 -2.9937 1.8354 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0699 -2.9938 -1.8353 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9265 3.0112 -1.6659 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9265 3.0113 1.6658 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 -0.4433 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6789 -0.4433 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6609 -1.2896 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6609 -1.2897 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4077 0.4807 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4077 0.4808 1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9731 -0.4872 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9731 -0.4872 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2041 1.7799 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2041 1.7799 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0319 0.4039 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0319 0.4039 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6642 1.5080 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6643 1.5081 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9021 -2.1654 1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9020 -2.1654 -1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1843 -1.3760 1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 -1.3760 -1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1604 -2.2051 1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1604 -2.2052 -1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4022 0.2003 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4023 0.2002 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6372 2.3857 -1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6371 2.3857 1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9852 2.1638 -1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9852 2.1638 1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3673 1.0701 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3673 1.0702 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4520 -0.6021 3.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4519 -0.6022 -3.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3542 0.7619 -1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6844 -0.0448 -2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3541 0.7620 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6842 -0.0447 2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0853 2.3556 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8107 2.3904 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0852 2.3556 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8108 2.3904 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3430 -2.8791 2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3430 -2.8793 -2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7826 -0.6591 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7827 -0.6592 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3405 3.2432 -2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3405 3.2432 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4175 0.8736 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4176 0.8736 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9145 -2.8568 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9144 -2.8569 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2373 0.4411 3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7690 -0.9437 4.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4759 -0.6650 3.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7689 -0.9438 -4.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4758 -0.6652 -3.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2373 0.4410 -3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8061 2.7052 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8061 2.7052 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 35 1 0 0 0 0
2 24 1 0 0 0 0
2 36 1 0 0 0 0
3 21 1 0 0 0 0
3 53 1 0 0 0 0
4 22 1 0 0 0 0
4 54 1 0 0 0 0
5 31 1 0 0 0 0
5 61 1 0 0 0 0
6 32 1 0 0 0 0
6 62 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 23 2 0 0 0 0
14 18 1 0 0 0 0
14 24 2 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
21 25 2 0 0 0 0
22 26 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 33 2 0 0 0 0
27 47 1 0 0 0 0
28 34 2 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 51 1 0 0 0 0
34 52 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
4.2 InChl
InChI=1S/C30H26O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h5-6,9-14,31-34H,3-4,7-8H2,1-2H3
4.3 InChlKey
OZZPAAPLZANUHM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C(=C(C(=C1)O)C3=C4CCC5=C(C4=C(C=C3O)OC)C=CC(=C5)O)CCC6=C2C=CC(=C6)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
