3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-0.0916 0.6523 1.9111 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5759 2.8415 0.1218 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3877 1.7739 -0.2011 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0304 0.4137 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8443 2.2793 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8613 -0.8018 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4909 0.0443 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1192 3.6060 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9708 1.2925 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8667 -1.2509 -1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 0.3098 -1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5977 -1.3636 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2474 -0.5323 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6713 -2.3476 -1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2856 -0.0248 -1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4023 -2.4603 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5696 -0.8668 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4390 -2.9523 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0887 -0.6130 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3587 1.6363 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9180 2.4985 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9567 3.5049 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1552 3.9291 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4901 4.4194 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9346 1.8132 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1043 0.5564 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8221 0.8056 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4489 3.6279 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5357 2.5375 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4447 1.4342 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3092 -0.7866 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3801 0.7520 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6019 -1.0142 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8627 -0.7535 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7062 -2.7262 -2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6896 0.1696 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0014 -2.9307 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1940 -1.3284 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0671 -3.8048 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1177 -0.8749 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 30 1 0 0 0 0
2 3 1 0 0 0 0
2 28 1 0 0 0 0
2 29 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 16 2 0 0 0 0
12 33 1 0 0 0 0
13 17 2 0 0 0 0
13 34 1 0 0 0 0
14 18 2 0 0 0 0
14 35 1 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-amino-3-methyl-1,1-diphenylbutan-1-ol
4.2 InChl
InChI=1S/C17H21NO/c1-13(2)16(18)17(19,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16,19H,18H2,1-2H3/t16-/m1/s1
4.3 InChlKey
LNQVZZGGOZBOQS-MRXNPFEDSA-N
4.4 Canonical SMILES
CC(C)C(C(C1=CC=CC=C1)(C2=CC=CC=C2)O)N
4.5 lsomeric SMILES
CC(C)[C@H](C(C1=CC=CC=C1)(C2=CC=CC=C2)O)N
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
