3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 1 0 0 0 0 0999 V2000
3.9123 2.5956 0.4807 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9130 2.5964 -0.4799 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3921 3.0726 4.5094 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3934 3.0735 -4.5090 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6979 -3.4365 0.8061 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6964 -3.4373 -0.8073 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6237 -3.2815 -1.1923 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6217 -3.2844 1.1917 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2986 0.3126 -0.7240 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2997 0.3125 0.7241 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7626 0.8267 -0.6399 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7637 0.8266 0.6400 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6466 1.2319 -1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6456 1.2315 1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7920 1.5055 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7929 1.5059 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7944 -0.2751 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7945 -0.2759 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5045 1.7416 -2.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5036 1.7408 2.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8010 2.3147 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8017 2.3155 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5140 2.5555 3.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5148 2.5566 -3.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6547 2.8429 2.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6553 2.8442 -2.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7754 -1.3630 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7752 -1.3635 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7583 -0.1952 -1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7583 -0.1971 1.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7250 -2.3760 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7239 -2.3771 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 -1.2080 -1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7071 -1.2107 1.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6912 -2.2985 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6900 -2.3008 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9107 -4.5610 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9082 -4.5613 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2182 -0.6783 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2192 -0.6785 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9362 1.5861 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9374 1.5856 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3753 1.5056 -3.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3763 1.5049 3.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4332 3.4791 2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4336 3.4806 -2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0343 -1.4420 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0343 -1.4416 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7832 0.6477 -2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7836 0.6455 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8182 2.2428 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8194 2.2423 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4550 -1.1352 -2.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4540 -1.1387 2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5487 2.7756 4.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5500 2.7764 -4.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2080 -3.0595 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2060 -3.0632 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2750 -4.9806 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 -4.2766 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9965 -5.3238 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2719 -4.9815 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8557 -4.2761 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9937 -5.3239 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 51 1 0 0 0 0
2 22 1 0 0 0 0
2 52 1 0 0 0 0
3 23 1 0 0 0 0
3 55 1 0 0 0 0
4 24 1 0 0 0 0
4 56 1 0 0 0 0
5 31 1 0 0 0 0
5 37 1 0 0 0 0
6 32 1 0 0 0 0
6 38 1 0 0 0 0
7 35 1 0 0 0 0
7 57 1 0 0 0 0
8 36 1 0 0 0 0
8 58 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 40 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 41 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 42 1 0 0 0 0
13 16 2 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 1 0 0 0 0
17 27 2 0 0 0 0
17 29 1 0 0 0 0
18 28 2 0 0 0 0
18 30 1 0 0 0 0
19 24 2 0 0 0 0
19 43 1 0 0 0 0
20 23 2 0 0 0 0
20 44 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 31 1 0 0 0 0
27 47 1 0 0 0 0
28 32 1 0 0 0 0
28 48 1 0 0 0 0
29 33 2 0 0 0 0
29 49 1 0 0 0 0
30 34 2 0 0 0 0
30 50 1 0 0 0 0
31 35 2 0 0 0 0
32 36 2 0 0 0 0
33 35 1 0 0 0 0
33 53 1 0 0 0 0
34 36 1 0 0 0 0
34 54 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4bR,5R,9bR,10R)-5,10-bis(4-hydroxy-3-methoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol
4.2 InChl
InChI=1S/C30H26O8/c1-37-23-7-13(3-5-19(23)33)25-27-17(9-15(31)11-21(27)35)30-26(14-4-6-20(34)24(8-14)38-2)28-18(29(25)30)10-16(32)12-22(28)36/h3-12,25-26,29-36H,1-2H3/t25-,26-,29+,30+/m1/s1
4.3 InChlKey
OKIMTRPPSUDYOK-HHGOQMMWSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C3C(C(C4=C3C=C(C=C4O)O)C5=CC(=C(C=C5)O)OC)C6=C2C(=CC(=C6)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@H]2[C@H]3[C@H]([C@@H](C4=C3C=C(C=C4O)O)C5=CC(=C(C=C5)O)OC)C6=C2C(=CC(=C6)O)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
