3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
-0.0141 -2.7023 0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1774 -0.4018 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1616 -0.4261 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7577 -1.0342 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8053 -1.0225 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3014 0.9224 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2989 0.9592 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4119 -0.3958 -2.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3099 -1.3443 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4717 -0.3232 2.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3579 -1.2832 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6954 -0.3315 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6801 -0.3412 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6882 -2.2415 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6621 -2.2617 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2938 -2.1327 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2667 -2.1395 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1118 1.0227 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1024 0.9891 -1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6074 2.0603 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6050 2.0339 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4300 -0.8956 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4118 -0.8994 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4229 -2.8056 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3937 -2.8198 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2280 2.2610 2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2249 2.2238 -2.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7233 3.2985 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7273 3.2686 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5335 3.3989 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5373 3.3635 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4288 -0.0673 -2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7132 0.2598 -2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2876 -1.4021 -2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2934 -0.8852 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3272 -2.3129 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2390 -1.5249 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4897 0.0344 2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7664 0.3218 2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3942 -1.3143 2.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3158 -0.7688 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4286 -2.2509 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2696 -1.4823 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7875 0.6313 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7663 0.6249 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5235 -2.8084 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5025 -2.8330 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8692 0.1517 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8532 0.1123 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7657 2.0379 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7597 2.0249 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5707 -0.3585 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5557 -0.3561 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3283 -3.7692 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 -3.7858 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0174 -3.7185 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0793 2.3395 3.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0754 2.2982 -3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9616 4.1850 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9695 4.1569 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6236 4.3631 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6319 4.3250 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
1 56 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 12 2 0 0 0 0
4 14 1 0 0 0 0
5 13 2 0 0 0 0
5 15 1 0 0 0 0
6 18 2 0 0 0 0
6 20 1 0 0 0 0
7 19 2 0 0 0 0
7 21 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 22 1 0 0 0 0
12 44 1 0 0 0 0
13 23 1 0 0 0 0
13 45 1 0 0 0 0
14 24 2 0 0 0 0
14 46 1 0 0 0 0
15 25 2 0 0 0 0
15 47 1 0 0 0 0
16 22 2 0 0 0 0
16 24 1 0 0 0 0
17 23 2 0 0 0 0
17 25 1 0 0 0 0
18 26 1 0 0 0 0
18 48 1 0 0 0 0
19 27 1 0 0 0 0
19 49 1 0 0 0 0
20 28 2 0 0 0 0
20 50 1 0 0 0 0
21 29 2 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 30 2 0 0 0 0
26 57 1 0 0 0 0
27 31 2 0 0 0 0
27 58 1 0 0 0 0
28 30 1 0 0 0 0
28 59 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline
4.2 InChl
InChI=1S/C30H31N/c1-29(2,23-11-7-5-8-12-23)25-15-19-27(20-16-25)31-28-21-17-26(18-22-28)30(3,4)24-13-9-6-10-14-24/h5-22,31H,1-4H3
4.3 InChlKey
UJAWGGOCYUPCPS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)NC3=CC=C(C=C3)C(C)(C)C4=CC=CC=C4
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
