3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
104109 0 0 0 0 0 0 0999 V2000
1.5106 0.1340 1.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5105 0.1340 -1.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0010 3.7709 -1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0202 0.2352 -1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0202 0.2351 1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0010 3.7708 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9640 2.3956 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9394 0.6872 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9393 0.6872 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9640 2.3956 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9748 1.9731 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9749 1.9732 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8822 0.2461 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8822 0.2462 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9176 1.5322 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8930 -0.1763 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8930 -0.1762 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9175 1.5322 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7945 -0.6513 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7945 -0.6514 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2222 4.6478 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7367 4.5890 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0522 3.7303 -2.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1393 1.2896 -1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7639 -1.0131 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4451 -0.1557 -3.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7639 -1.0131 1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4451 -0.1557 3.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1392 1.2896 1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0523 3.7304 2.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2222 4.6478 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7366 4.5890 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5981 -1.5594 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5980 -1.5594 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6324 -0.6878 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 -0.6878 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -2.4071 -1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -2.4071 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9270 -1.4865 -1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9270 -1.4865 1.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8963 -2.3701 -2.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8963 -2.3701 2.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3165 -3.2906 -1.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3165 -3.2907 1.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0128 -3.2177 -3.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0127 -3.2177 3.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1838 -4.1259 -2.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1837 -4.1258 2.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9786 -4.0895 -3.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9787 -4.0895 3.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7851 2.6419 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7851 2.6420 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1238 1.8513 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8550 -1.1808 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8550 -1.1808 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1237 1.8513 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1726 4.1955 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1781 5.6409 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2411 4.8044 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6523 4.6564 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8144 4.1318 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7764 5.6095 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1092 4.7398 -3.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1644 3.2510 -3.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9289 3.1701 -3.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8942 0.8834 -2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6655 1.5823 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7314 2.1898 -2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5776 -1.3288 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0928 -1.8708 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1968 -0.7937 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2419 -0.4602 -3.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9140 0.6901 -3.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7395 -0.9911 -2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5776 -1.3288 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0929 -1.8709 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1968 -0.7937 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2420 -0.4602 3.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9141 0.6900 3.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7395 -0.9911 2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8941 0.8835 2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6655 1.5824 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7313 2.1898 2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1645 3.2510 3.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1091 4.7399 3.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9290 3.1702 3.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1726 4.1956 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1780 5.6409 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2410 4.8045 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8143 4.1318 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6522 4.6564 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7763 5.6094 1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8386 -1.4548 -2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8386 -1.4548 2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2449 -3.3601 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2449 -3.3602 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9122 -3.2062 -4.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9122 -3.2063 4.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2991 0.6841 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2991 0.6840 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9883 -4.8048 -3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9883 -4.8048 3.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0813 -4.7399 -4.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0813 -4.7400 4.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
1 99 1 0 0 0 0
2 36 1 0 0 0 0
2100 1 0 0 0 0
3 7 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 8 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 9 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 10 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 11 2 0 0 0 0
7 15 1 0 0 0 0
8 12 2 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 17 2 0 0 0 0
10 12 1 0 0 0 0
10 18 2 0 0 0 0
11 51 1 0 0 0 0
12 52 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 0 0 0 0
18 56 1 0 0 0 0
19 35 1 0 0 0 0
19 39 2 0 0 0 0
20 36 1 0 0 0 0
20 40 2 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
25 71 1 0 0 0 0
26 72 1 0 0 0 0
26 73 1 0 0 0 0
26 74 1 0 0 0 0
27 75 1 0 0 0 0
27 76 1 0 0 0 0
27 77 1 0 0 0 0
28 78 1 0 0 0 0
28 79 1 0 0 0 0
28 80 1 0 0 0 0
29 81 1 0 0 0 0
29 82 1 0 0 0 0
29 83 1 0 0 0 0
30 84 1 0 0 0 0
30 85 1 0 0 0 0
30 86 1 0 0 0 0
31 87 1 0 0 0 0
31 88 1 0 0 0 0
31 89 1 0 0 0 0
32 90 1 0 0 0 0
32 91 1 0 0 0 0
32 92 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
33 37 1 0 0 0 0
34 36 2 0 0 0 0
34 38 1 0 0 0 0
37 41 1 0 0 0 0
37 43 2 0 0 0 0
38 42 1 0 0 0 0
38 44 2 0 0 0 0
39 41 1 0 0 0 0
39 93 1 0 0 0 0
40 42 1 0 0 0 0
40 94 1 0 0 0 0
41 45 2 0 0 0 0
42 46 2 0 0 0 0
43 47 1 0 0 0 0
43 95 1 0 0 0 0
44 48 1 0 0 0 0
44 96 1 0 0 0 0
45 49 1 0 0 0 0
45 97 1 0 0 0 0
46 50 1 0 0 0 0
46 98 1 0 0 0 0
47 49 2 0 0 0 0
47101 1 0 0 0 0
48 50 2 0 0 0 0
48102 1 0 0 0 0
49103 1 0 0 0 0
50104 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,5-ditert-butylphenyl)-1-[3-(3,5-ditert-butylphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
4.2 InChl
InChI=1S/C48H54O2/c1-45(2,3)33-21-31(22-34(27-33)46(4,5)6)39-25-29-17-13-15-19-37(29)41(43(39)49)42-38-20-16-14-18-30(38)26-40(44(42)50)32-23-35(47(7,8)9)28-36(24-32)48(10,11)12/h13-28,49-50H,1-12H3
4.3 InChlKey
YJEFENFAQSHVFN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(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)(C)C)O)C(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
