3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 77 0 1 0 0 0 0 0999 V2000
0.0857 3.4203 -1.9370 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8824 -3.5844 1.5741 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4667 -5.3398 -0.6676 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 2.9908 0.8269 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6984 2.3110 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5114 0.6629 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5829 1.3873 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6621 1.0556 -1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0967 3.1669 2.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7690 0.4530 -2.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3651 -0.4722 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8012 1.9869 -2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7661 2.3075 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0038 0.1752 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 2.5850 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6120 -0.6966 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5483 1.2980 2.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7935 2.1081 2.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9449 3.0366 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7994 0.9254 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4615 -1.7303 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9558 -1.4154 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9342 2.3688 -3.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0122 0.2232 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2039 0.9943 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1561 2.3835 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0561 -2.6021 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7963 -2.4573 1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 -1.1980 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9411 4.5136 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8157 -1.9194 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3683 -1.7938 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4380 0.3716 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5189 -1.0015 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9758 -2.0663 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4839 -3.1782 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3595 -3.9976 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1049 -3.4416 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8186 -3.8309 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4765 4.0182 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4203 4.1252 2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0136 3.2194 2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0906 1.1237 -3.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3979 -0.4718 -2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7508 -0.2964 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4335 1.1089 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2144 0.6195 2.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8561 2.0318 3.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8785 0.3563 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9629 -1.3726 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8044 3.0187 -3.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0618 2.9017 -3.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0393 1.4789 -4.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0810 2.9590 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4491 -3.1472 2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9601 4.9097 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4633 5.0260 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4334 4.7802 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9169 3.4760 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7232 -2.3678 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4664 -2.5670 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3434 -0.9627 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3594 0.9513 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5132 -1.4136 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9665 -1.6904 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4288 -4.0815 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2118 -4.0609 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4638 -3.6785 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7597 -4.9129 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3030 -3.4205 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5795 -5.7377 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 59 1 0 0 0 0
2 27 1 0 0 0 0
2 66 1 0 0 0 0
3 37 1 0 0 0 0
3 71 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 40 1 0 0 0 0
5 7 1 0 0 0 0
5 15 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 18 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 14 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 16 2 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
13 19 1 0 0 0 0
13 20 2 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
16 21 1 0 0 0 0
17 18 2 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
19 26 2 0 0 0 0
19 30 1 0 0 0 0
20 24 1 0 0 0 0
20 49 1 0 0 0 0
21 27 2 0 0 0 0
21 31 1 0 0 0 0
22 28 2 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 2 0 0 0 0
24 29 1 0 0 0 0
25 26 1 0 0 0 0
25 33 1 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
28 55 1 0 0 0 0
29 32 2 0 0 0 0
29 35 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 34 1 0 0 0 0
32 36 1 0 0 0 0
33 34 2 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
35 38 2 0 0 0 0
35 65 1 0 0 0 0
36 37 2 0 0 0 0
36 39 1 0 0 0 0
37 38 1 0 0 0 0
38 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S)-9-(7-hydroxy-2,8-dimethylphenanthren-3-yl)-4,7-dimethyl-5,6,9,10-tetrahydrobenzo[c]phenanthrene-3,8-diol
4.2 InChl
InChI=1S/C36H32O3/c1-18-16-22-8-9-23-19(2)32(37)14-12-26(23)31(22)17-30(18)27-6-5-7-29-34-25(21(4)36(39)35(27)29)11-10-24-20(3)33(38)15-13-28(24)34/h5,7-9,12-17,27,37-39H,6,10-11H2,1-4H3/t27-/m0/s1
4.3 InChlKey
MPGAYVJJNKGBPE-MHZLTWQESA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1C3CC=CC4=C5C(=C(C(=C34)O)C)CCC6=C5C=CC(=C6C)O)C7=C(C=C2)C(=C(C=C7)O)C
4.5 lsomeric SMILES
CC1=CC2=C(C=C1[C@@H]3CC=CC4=C5C(=C(C(=C34)O)C)CCC6=C5C=CC(=C6C)O)C7=C(C=C2)C(=C(C=C7)O)C
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
