3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 97 0 0 0 0 0 0 0999 V2000
-1.4791 -0.3846 1.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4790 -0.3846 -1.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6105 1.3087 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6104 1.3087 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8188 0.4007 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8188 0.4007 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8957 -0.4968 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8957 -0.4969 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7607 2.1564 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7607 2.1565 1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6339 0.4372 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6339 0.4371 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9835 -2.6463 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9157 -0.9379 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9157 -0.9378 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9836 -2.6463 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0381 -4.0216 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9679 -0.4858 -1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9679 -0.4858 1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0381 -4.0215 1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9658 2.1195 -2.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9658 2.1195 2.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8797 -0.0744 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9475 -1.7828 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9476 -1.7829 -0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8797 -0.0744 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9676 -2.2238 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9676 -2.2239 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9850 1.2358 -1.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9850 1.2358 1.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2588 3.0400 -1.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2587 3.0400 1.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1961 -4.0139 -2.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8170 -4.8735 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3960 -0.1495 -3.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7752 0.7114 -1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3960 -0.1494 3.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7752 0.7115 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8171 -4.8735 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1960 -4.0138 2.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1161 2.9670 -3.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1161 2.9671 3.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0923 3.8752 -3.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0922 3.8752 3.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0929 3.8388 -3.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0929 3.8389 3.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9205 -4.5391 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6868 -1.3030 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6868 -1.3030 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9206 -4.5390 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8337 0.9294 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1768 -2.1070 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1769 -2.1070 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8336 0.9294 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7751 -2.8970 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7751 -2.8971 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9144 1.2042 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9143 1.2042 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2038 3.1094 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2038 3.1095 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3212 -3.5847 -3.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0733 -3.4287 -2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3284 -5.0338 -3.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7021 -4.9068 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9351 -5.9022 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8872 -4.4784 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8356 -0.9991 -3.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2043 0.0858 -3.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7212 0.7127 -3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2071 0.4812 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5977 0.9556 -1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1554 1.6080 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7212 0.7128 3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8355 -0.9990 3.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2043 0.0859 3.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2071 0.4812 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5978 0.9557 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1554 1.6080 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7022 -4.9068 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9352 -5.9022 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8872 -4.4785 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0733 -3.4286 2.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3212 -3.5846 3.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3284 -5.0336 3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0338 2.9555 -3.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 2.9557 3.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8883 4.5542 -3.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8882 4.5542 3.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2218 4.4892 -4.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2219 4.4894 4.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2633 -0.9349 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2634 -0.9346 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 91 1 0 0 0 0
2 12 1 0 0 0 0
2 92 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 11 2 0 0 0 0
4 10 1 0 0 0 0
4 12 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 29 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 30 2 0 0 0 0
7 23 2 0 0 0 0
7 25 1 0 0 0 0
8 24 2 0 0 0 0
8 26 1 0 0 0 0
9 21 1 0 0 0 0
9 31 2 0 0 0 0
10 22 1 0 0 0 0
10 32 2 0 0 0 0
13 17 1 0 0 0 0
13 25 2 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 26 2 0 0 0 0
14 28 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
15 27 2 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
16 28 2 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 47 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 48 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 49 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 50 1 0 0 0 0
21 29 1 0 0 0 0
21 41 2 0 0 0 0
22 30 1 0 0 0 0
22 42 2 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
31 43 1 0 0 0 0
31 59 1 0 0 0 0
32 44 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
39 79 1 0 0 0 0
39 80 1 0 0 0 0
39 81 1 0 0 0 0
40 82 1 0 0 0 0
40 83 1 0 0 0 0
40 84 1 0 0 0 0
41 45 1 0 0 0 0
41 85 1 0 0 0 0
42 46 1 0 0 0 0
42 86 1 0 0 0 0
43 45 2 0 0 0 0
43 87 1 0 0 0 0
44 46 2 0 0 0 0
44 88 1 0 0 0 0
45 89 1 0 0 0 0
46 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3,5-di(propan-2-yl)phenyl]-1-[3-[3,5-di(propan-2-yl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
4.2 InChl
InChI=1S/C44H46O2/c1-25(2)31-17-32(26(3)4)20-35(19-31)39-23-29-13-9-11-15-37(29)41(43(39)45)42-38-16-12-10-14-30(38)24-40(44(42)46)36-21-33(27(5)6)18-34(22-36)28(7)8/h9-28,45-46H,1-8H3
4.3 InChlKey
WSDRIJXMYCUGAH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC(=CC(=C1)C2=CC3=CC=CC=C3C(=C2O)C4=C(C(=CC5=CC=CC=C54)C6=CC(=CC(=C6)C(C)C)C(C)C)O)C(C)C
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
