3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 1 0 0 0 0 0999 V2000
-5.8638 -1.2945 0.4276 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.6916 0.2599 0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7279 0.8717 1.6077 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8553 1.6127 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6173 -0.5874 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0770 0.6042 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0102 -0.2650 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1770 -0.5430 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1264 1.1143 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6656 -0.5315 -0.3910 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4711 0.6584 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1178 -1.7871 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 -1.7488 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1855 -1.0222 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3593 1.7767 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1778 -0.0240 -1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4257 -0.3741 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3341 0.2751 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5090 1.0049 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0352 -1.5587 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9728 1.6067 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6359 2.5884 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3863 -2.7354 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0652 -2.6816 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1210 -2.0985 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4248 2.8509 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9824 1.0461 -1.8852 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6924 -0.5612 -2.5758 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2587 -0.1727 -1.8500 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4757 1.5039 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1010 0.7782 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
2 31 1 0 0 0 0
3 18 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
12 13 2 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 17 2 0 0 0 0
14 25 1 0 0 0 0
15 19 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
19 30 1 0 0 0 0
M ISO 3 27 2 28 2 29 2
4. 国际命名与标识
4.1 IUPAC Name
2-(6-chloro-9H-carbazol-2-yl)-3,3,3-trideuteriopropanoic acid
4.2 InChl
InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/i1D3
4.3 InChlKey
PUXBGTOOZJQSKH-FIBGUPNXSA-N
4.4 Canonical SMILES
CC(C1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)Cl)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)Cl)C(=O)O
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
