3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
-5.5596 -0.0484 -0.6507 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.8656 1.1102 -0.0728 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 -0.4071 0.1061 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.7509 -0.9473 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8981 -0.3134 -0.2246 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4599 1.0567 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6303 1.6473 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6453 -0.9959 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2497 -0.8029 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9763 -0.5039 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6324 -1.1923 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5394 0.6346 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8689 -0.7354 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7759 1.0914 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4408 0.4065 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8807 -0.7412 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7734 -2.0347 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7971 -0.5582 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4347 1.5085 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5350 1.3553 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 2.7322 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5378 1.4580 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6203 -2.0895 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5543 -0.7960 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4066 -0.5259 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3441 -1.8883 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1959 -2.0817 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0417 1.1714 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3864 -1.2685 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2227 1.9786 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4038 0.7618 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 9 1 0 0 0 0
5 18 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 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 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
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-4-benzyl-2-(chloromethyl)morpholine
4.2 InChl
InChI=1S/C12H16ClNO/c13-8-12-10-14(6-7-15-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2/t12-/m1/s1
4.3 InChlKey
GVWRZZNYCOTWNN-GFCCVEGCSA-N
4.4 Canonical SMILES
C1COC(CN1CC2=CC=CC=C2)CCl
4.5 lsomeric SMILES
C1CO[C@@H](CN1CC2=CC=CC=C2)CCl
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
