3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
-0.5213 -0.0058 -3.1563 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1224 -3.7466 1.6023 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2035 -0.1225 0.5593 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0714 0.0886 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9582 0.8536 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2819 1.0937 -0.5123 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0255 1.0857 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0116 -1.2568 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0438 -0.1881 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2159 2.1792 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8296 1.0638 1.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9448 1.1856 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1336 -1.2488 -1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3819 -2.5560 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6657 -0.8817 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1230 -0.6705 -2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9692 2.9438 -0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3169 2.4069 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3669 -2.0573 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8243 -1.8461 -2.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 -2.5395 -1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8233 3.9360 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1711 3.3991 1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 -2.7993 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9243 4.1636 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7121 -4.4805 2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3200 0.6449 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 -0.8648 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6842 0.3015 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3359 1.8290 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1252 1.5086 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4124 1.9923 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0119 -1.2460 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3668 2.0107 2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1703 0.9462 2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5772 0.2653 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5431 2.0999 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4188 1.3992 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7170 0.4193 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 -1.9976 -1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9414 -0.3631 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1386 -1.5950 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3820 -2.7345 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3005 -2.5588 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0061 -3.4112 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6055 -0.5214 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9009 2.7764 -1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7582 1.8240 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8935 -2.2335 -3.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9876 -3.4554 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4102 4.5309 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2526 3.5745 2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9274 -3.3134 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3575 -2.1010 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5900 4.9354 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6827 -0.4882 -3.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0025 -3.8095 3.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5820 -5.0408 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9722 -5.1900 3.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 56 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 31 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 33 1 0 0 0 0
9 15 1 0 0 0 0
9 16 2 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 2 0 0 0 0
15 46 1 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
17 47 1 0 0 0 0
18 23 2 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
20 21 2 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 25 2 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(methoxymethyl)phenol
4.2 InChl
InChI=1S/C23H33NO2/c1-17(2)24(18(3)4)14-13-21(20-9-7-6-8-10-20)22-15-19(16-26-5)11-12-23(22)25/h6-12,15,17-18,21,25H,13-14,16H2,1-5H3
4.3 InChlKey
ICRSOVOKENPWCQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N(CCC(C1=CC=CC=C1)C2=C(C=CC(=C2)COC)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
