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
-1.0480 2.3338 1.4720 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3445 4.2763 0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3743 1.1218 -1.7152 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1279 -1.3805 2.3916 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6051 -1.8507 -0.7546 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1691 -5.1627 -0.3732 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5441 0.6571 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8158 -0.4089 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7678 -1.5144 1.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6210 0.2926 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3107 0.9408 -1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8493 1.0601 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6076 -2.0265 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8319 1.0485 -1.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0360 -1.1303 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6464 0.5219 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5200 0.1193 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9404 -0.1205 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1093 1.9889 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6089 1.6520 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2582 1.3163 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1575 1.7463 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1681 0.6398 1.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7538 2.9791 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0017 -3.3727 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8317 -1.6478 -1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6255 -0.9788 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7544 -0.4516 -1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8293 2.6439 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9379 1.2451 2.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7970 -3.8544 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4135 -1.2902 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2075 -2.9943 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8476 -1.5568 0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3522 4.6944 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1236 -1.5366 -2.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0197 -0.8349 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3876 -0.0128 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4461 -1.1369 2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1802 -2.3278 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9700 -0.0272 -2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8571 1.7241 -2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1564 2.0736 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1287 0.8215 -2.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0192 2.0407 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7407 0.3208 2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6840 -4.0467 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1477 -1.0535 -2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1485 -0.2041 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3364 3.4297 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6022 1.3310 3.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8162 -3.3589 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3647 -2.2282 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6560 1.9599 -2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7553 -1.9785 2.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7174 -5.3209 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3566 4.5115 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4667 5.7702 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4596 4.1860 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4659 -1.8995 -2.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0749 -2.0689 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3436 -0.4680 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 22 1 0 0 0 0
2 24 1 0 0 0 0
2 35 1 0 0 0 0
3 21 1 0 0 0 0
3 54 1 0 0 0 0
4 27 1 0 0 0 0
4 55 1 0 0 0 0
5 32 1 0 0 0 0
5 36 1 0 0 0 0
6 31 1 0 0 0 0
6 56 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 13 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 16 2 0 0 0 0
12 20 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
17 18 2 0 0 0 0
17 28 1 0 0 0 0
18 27 1 0 0 0 0
19 24 2 0 0 0 0
20 22 2 0 0 0 0
20 45 1 0 0 0 0
21 29 2 0 0 0 0
22 30 1 0 0 0 0
23 30 2 0 0 0 0
23 46 1 0 0 0 0
24 29 1 0 0 0 0
25 31 2 0 0 0 0
25 47 1 0 0 0 0
26 33 2 0 0 0 0
26 48 1 0 0 0 0
27 34 2 0 0 0 0
28 32 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 52 1 0 0 0 0
34 53 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 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-[(5-hydroxy-7-methoxy-9,10-dihydrophenanthren-2-yl)oxy]-7-methoxy-9,10-dihydrophenanthrene-2,5-diol
4.2 InChl
InChI=1S/C30H26O6/c1-34-21-13-18-4-3-17-12-20(7-10-22(17)28(18)25(32)14-21)36-30-24-8-5-16-11-19(31)6-9-23(16)29(24)26(33)15-27(30)35-2/h6-7,9-15,31-33H,3-5,8H2,1-2H3
4.3 InChlKey
UNJANUINFLXLPN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C3=C(CC2)C=C(C=C3)OC4=C(C=C(C5=C4CCC6=C5C=CC(=C6)O)O)OC)C(=C1)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
