3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-2.5788 -3.6161 1.3849 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4559 -1.1765 -1.5308 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2018 1.6585 -0.4678 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4936 0.4563 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9573 0.9861 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1668 -0.9875 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9004 0.9402 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5086 1.3566 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7951 2.0447 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0085 -1.8096 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8641 0.2535 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -1.5698 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3098 2.0387 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7148 -3.1741 -0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1955 0.6960 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2148 -2.9297 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6383 2.4666 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8198 1.9520 0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9212 2.3450 -1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3936 -3.7298 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5789 1.7991 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1768 0.0728 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2892 0.9061 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2921 2.4209 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6501 3.0395 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4242 2.1120 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5247 -1.0274 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 2.5729 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3475 -3.8211 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9506 0.1844 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9375 3.3192 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3657 1.3731 1.6358 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8785 1.6673 0.8134 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7603 3.0159 1.0836 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5038 2.0781 -2.5193 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8819 3.4351 -1.4339 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9728 2.0374 -1.5593 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5997 -4.7899 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6126 2.1322 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 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 14 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 20 2 0 0 0 0
14 29 1 0 0 0 0
15 21 1 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
M ISO 6 32 2 33 2 34 2 35 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
(3Z)-3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine
4.2 InChl
InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-/i1D3,2D3
4.3 InChlKey
WSPOMRSOLSGNFJ-QJFCXCQRSA-N
4.4 Canonical SMILES
CN(C)CCC=C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)C([2H])([2H])[2H]
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
