3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
1.8670 1.9720 0.5661 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0700 1.2107 -1.7386 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0145 2.8416 -0.5850 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1778 2.4557 1.8974 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5780 0.1075 -1.3123 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7074 0.4515 -0.2904 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2989 1.2918 0.5655 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0787 -1.4935 -0.3255 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7235 -0.1010 -0.2438 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7044 -1.8667 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7005 0.2850 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8977 -1.3298 -1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8768 0.7837 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6572 -1.0479 1.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4773 0.9960 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 0.5339 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1770 0.1373 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3242 -0.2045 1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4248 -1.7361 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9597 -0.9977 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1069 -1.3396 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2616 -2.9498 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7940 -2.2234 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7599 -0.1380 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8246 -2.9401 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6656 -1.6159 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8278 0.8924 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5875 0.8645 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2069 -1.6280 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0386 -1.9583 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7868 1.8154 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3490 0.8368 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6518 -1.5091 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3099 -0.9476 2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9769 0.2969 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1339 1.1187 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8228 0.6958 -1.8612 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0832 0.0818 2.4074 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2013 -1.2962 -2.2271 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4634 -1.9067 2.0327 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0024 -3.4386 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1087 -3.6883 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3210 -2.6762 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 15 2 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 15 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
M ISO 4 37 2 38 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2,3,5,6-tetradeuterio-4-methylphenyl)sulfonylurea
4.2 InChl
InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)/i5D,6D,7D,8D
4.3 InChlKey
BOVGTQGAOIONJV-KDWZCNHSSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1C)[2H])[2H])S(=O)(=O)NC(=O)NN2CC3CCCC3C2)[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
