3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
0.5183 -2.7327 -0.2661 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0228 1.3868 0.8994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8326 0.0169 -2.2203 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1666 0.4956 0.5384 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1957 1.2844 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8831 -0.7228 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7825 -1.5416 0.4741 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4856 0.4608 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7219 1.6594 -1.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4535 2.5560 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5063 -0.7566 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0985 -0.2658 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0651 -0.5458 1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2865 0.4582 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2532 0.1781 1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8638 0.6803 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9276 0.9866 -1.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6490 -3.5979 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5858 -0.5438 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7761 -1.3512 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4500 0.2559 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1194 -1.8414 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3247 1.1030 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7537 0.0186 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4459 -0.3381 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7032 2.0657 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7590 0.8296 -2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3682 2.4399 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5445 3.1626 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7946 2.3174 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2229 3.1808 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6621 -0.4495 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5992 -0.9310 2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6975 0.3479 2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4489 1.9361 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1675 1.1805 -2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2829 -3.2199 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2688 -4.5774 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2167 -3.7131 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5097 1.3760 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2139 0.3852 -3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 40 1 0 0 0 0
3 17 1 0 0 0 0
3 41 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(tert-butylamino)-1-methoxyethyl]-2-(hydroxymethyl)phenol
4.2 InChl
InChI=1S/C14H23NO3/c1-14(2,3)15-8-13(18-4)10-5-6-12(17)11(7-10)9-16/h5-7,13,15-17H,8-9H2,1-4H3
4.3 InChlKey
UMHASVFLCHGDPW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)OC
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
