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
0.1743 -3.2072 -1.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5839 -2.6649 2.3331 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4716 -1.5528 -2.2029 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8679 -1.2475 2.8138 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9385 2.4930 -1.4188 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0993 3.5135 0.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9363 -0.3274 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 -0.5040 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 -1.2713 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3415 -1.2335 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2930 0.2497 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7057 0.7455 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1854 -0.4037 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6765 -0.5130 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1403 1.5220 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4239 2.0429 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8144 0.2494 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2346 0.5967 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5617 1.2376 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8721 1.7918 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1366 -2.2813 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4608 -1.9539 1.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3615 -1.4302 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 -1.2430 2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3486 -2.3579 -1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6688 -1.9551 2.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6108 1.9950 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1516 0.0310 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5921 0.4135 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8339 2.7708 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9234 1.7626 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1937 0.7790 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1685 2.5656 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5476 1.3868 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4918 -4.1982 -2.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2598 2.1983 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2637 0.5545 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6117 -0.4150 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0767 0.3723 2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 0.9945 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1183 1.9611 -2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7177 2.2600 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3444 2.7434 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9406 2.5097 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5590 -3.1121 -2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7531 -2.5056 3.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4015 2.7666 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4455 -0.7511 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9725 -0.4981 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5323 3.6925 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1926 0.5333 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5904 1.2113 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3047 -3.0956 3.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3914 -2.3219 -2.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7145 -1.8065 3.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 -4.8510 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3246 -4.8330 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -3.7571 -3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6600 4.2628 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9403 2.8749 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3732 2.4007 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5563 1.1773 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 35 1 0 0 0 0
2 22 1 0 0 0 0
2 53 1 0 0 0 0
3 23 1 0 0 0 0
3 54 1 0 0 0 0
4 24 1 0 0 0 0
4 55 1 0 0 0 0
5 31 1 0 0 0 0
5 36 1 0 0 0 0
6 33 1 0 0 0 0
6 59 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 21 2 0 0 0 0
10 22 2 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 18 1 0 0 0 0
13 23 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 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 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 27 1 0 0 0 0
20 30 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 31 2 0 0 0 0
27 47 1 0 0 0 0
28 32 2 0 0 0 0
28 48 1 0 0 0 0
29 34 2 0 0 0 0
29 49 1 0 0 0 0
30 33 2 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
32 51 1 0 0 0 0
33 34 1 0 0 0 0
34 52 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(2,4-dihydroxy-7-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol
4.2 InChl
InChI=1S/C30H26O6/c1-35-18-6-10-20-16(12-18)4-7-21-27(20)23(32)13-24(33)29(21)30-22-8-3-15-11-17(31)5-9-19(15)28(22)25(34)14-26(30)36-2/h5-6,9-14,31-34H,3-4,7-8H2,1-2H3
4.3 InChlKey
DQWYLIVULYTBHC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C3=C(CC2)C(=C(C=C3O)O)C4=C(C=C(C5=C4CCC6=C5C=CC(=C6)O)O)OC
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
