3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-1.3052 2.1330 -0.1709 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4033 -2.1893 -0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2598 -0.2742 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8824 0.2936 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4745 -0.0342 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7790 -0.5555 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2813 1.3496 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6945 1.6695 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4840 -1.1301 1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6215 -1.0895 -1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6502 -0.9964 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0631 -0.5652 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4033 2.1930 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4405 0.7800 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0465 -1.5654 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8034 1.1036 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3945 -1.2292 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7737 0.1066 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9818 0.5522 0.1635 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9362 -1.6315 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5388 2.3511 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8598 -2.0302 1.3731 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2502 -0.5583 2.2766 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5297 -1.4500 1.4371 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0023 -1.9875 -1.2438 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6685 -1.4094 -1.1064 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4872 -0.4882 -2.0513 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2862 3.2753 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7821 -2.6201 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1301 2.1419 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1452 -2.0101 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8221 0.3751 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 20 1 0 0 0 0
7 13 1 0 0 0 0
8 13 2 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
M ISO 7 19 2 22 2 23 2 24 2 25 2 26 2 27 2
4. 国际命名与标识
4.1 IUPAC Name
2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)thioxanthen-9-one
4.2 InChl
InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3/i1D3,2D3,10D
4.3 InChlKey
KTALPKYXQZGAEG-SVMCCORHSA-N
4.4 Canonical SMILES
CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O)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
