3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-4.4227 3.1169 -0.1568 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.8476 1.0330 1.2309 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8681 1.4491 -0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0933 -2.0098 -0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 1.0821 2.3639 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9429 -2.7723 -0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6767 1.1362 -0.3762 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2698 -0.7320 0.4863 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4353 -0.6519 -0.6857 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8230 0.4399 0.0357 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1687 0.6858 -1.1140 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4002 -0.2254 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5600 -0.8878 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1103 0.6130 1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9850 -0.2658 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4559 0.5586 -2.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 -0.5912 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2942 0.1426 1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0610 0.7833 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0590 -1.4232 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2938 1.4007 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9813 -0.8602 1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3113 -0.8128 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4284 0.5894 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4136 -1.3370 1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2008 -0.4201 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1492 -3.5323 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3606 1.3602 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1813 0.3909 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5016 1.3970 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5650 0.3431 -2.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5153 1.7275 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1630 0.1372 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1554 -1.2499 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8169 -0.4571 -2.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2821 0.7988 -3.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2956 1.2498 -2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7042 0.1419 2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6996 -1.0600 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4787 -1.5854 2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0100 0.1020 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2372 -1.3737 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9298 -1.4473 2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3943 -2.3345 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7996 -3.3772 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6645 -3.3310 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8658 -4.5898 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3043 1.8668 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7720 1.9949 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5828 0.4068 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0695 2.3001 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3331 -0.4200 -2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6990 0.0945 -3.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9613 1.3039 -2.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 26 1 0 0 0 0
2 30 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 20 1 0 0 0 0
6 27 1 0 0 0 0
7 24 1 0 0 0 0
7 28 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
8 39 1 0 0 0 0
9 26 2 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 18 2 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
4.2 InChl
InChI=1S/C22H23ClN2O5S/c1-11-7-13(24-6-5-17-25-12(2)10-31-17)8-16(26)22(11)21(27)18-14(28-3)9-15(29-4)19(23)20(18)30-22/h8-11,24H,5-7H2,1-4H3/t11-,22+/m1/s1
4.3 InChlKey
VLSCBDHRHHTZKY-XFNZEKPQSA-N
4.4 Canonical SMILES
C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCCC4=NC(=CS4)C
4.5 lsomeric SMILES
-
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
