3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 0 0 0 0 0 0999 V2000
5.6277 -2.9183 -0.7494 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6288 -2.9174 0.7495 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7167 1.6002 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7159 1.5998 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3129 1.5999 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3125 1.5993 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5232 0.3475 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5230 0.3474 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4042 2.9401 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8775 1.6002 2.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4033 2.9399 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8765 1.5996 -2.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2479 1.5997 1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0647 1.5993 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0651 1.5998 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2476 1.5995 -1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0522 -0.8745 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0522 -0.8747 -0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6380 0.5710 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6379 0.5714 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7718 -1.9909 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7723 -1.9909 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3576 -0.5456 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3579 -0.5448 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9245 -1.8266 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9252 -1.8260 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2924 -3.3541 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2932 -3.3543 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5890 -0.3490 -1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5895 -0.3476 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8298 3.7981 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4174 3.0438 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4517 3.0597 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4372 2.5012 2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 0.7323 3.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9370 1.5847 2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8287 3.7977 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4164 3.0437 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4511 3.0598 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4361 2.5004 -2.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4057 0.7315 -3.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9359 1.5841 -2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3850 1.5999 2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8778 1.5956 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8782 1.5963 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3846 1.5995 -2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1519 -0.9992 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 -0.9999 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0070 1.5442 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0066 1.5448 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0455 -3.8768 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3783 -3.3089 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0584 -3.9419 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0461 -3.8769 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3787 -3.3094 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0598 -3.9420 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7999 0.7105 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4747 -0.8319 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4589 -0.7743 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8002 0.7121 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4757 -0.8301 2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4593 -0.7729 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2174 -3.7414 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2187 -3.7407 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 63 1 0 0 0 0
2 26 1 0 0 0 0
2 64 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 13 2 0 0 0 0
5 15 1 0 0 0 0
6 14 2 0 0 0 0
6 16 1 0 0 0 0
7 17 2 0 0 0 0
7 19 1 0 0 0 0
8 18 2 0 0 0 0
8 20 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 2 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
17 21 1 0 0 0 0
17 47 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
19 23 2 0 0 0 0
19 49 1 0 0 0 0
20 24 2 0 0 0 0
20 50 1 0 0 0 0
21 25 2 0 0 0 0
21 27 1 0 0 0 0
22 26 2 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
23 29 1 0 0 0 0
24 26 1 0 0 0 0
24 30 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenol
4.2 InChl
InChI=1S/C28H34O2/c1-17-13-23(14-18(2)25(17)29)27(5,6)21-9-11-22(12-10-21)28(7,8)24-15-19(3)26(30)20(4)16-24/h9-16,29-30H,1-8H3
4.3 InChlKey
SIDYFHJPUCRHJY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1O)C)C(C)(C)C2=CC=C(C=C2)C(C)(C)C3=CC(=C(C(=C3)C)O)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
