3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-2.5658 3.0419 -1.9361 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.9112 -1.1361 0.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9739 -1.1548 1.8714 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4738 -1.7792 2.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2196 0.2337 2.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9805 3.5122 0.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0302 2.8030 0.6710 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8989 1.1296 0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5332 0.9017 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0716 -0.5212 -0.8581 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1034 0.8386 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7142 -0.1415 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3900 -0.2030 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4551 0.7174 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1620 1.7670 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7126 -1.0935 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3161 1.1294 0.3352 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5548 -0.5459 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8406 1.7021 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0856 0.2915 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9324 0.6758 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6168 -1.1423 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8691 2.5467 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2127 -2.0872 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5990 -1.4874 -1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7795 -3.4119 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1657 -2.8122 -1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7561 -3.7744 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0892 1.5189 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6452 1.3359 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5296 -1.1375 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4694 0.7173 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9297 -1.5751 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1388 0.0034 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7442 -0.1097 -2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1397 2.4569 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9944 0.7435 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1610 0.3129 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6245 1.4571 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6578 -1.8318 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0085 -1.8136 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1335 -0.7476 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2385 -4.1609 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3687 -3.0944 -2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4184 -4.8057 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3812 4.4070 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 40 1 0 0 0 0
4 16 2 0 0 0 0
5 21 2 0 0 0 0
6 23 1 0 0 0 0
6 46 1 0 0 0 0
7 23 2 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 18 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
17 20 1 0 0 0 0
17 23 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(3S)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
4.2 InChl
InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15-/m0/s1
4.3 InChlKey
RWQKHEORZBHNRI-BONVTDFDSA-N
4.4 Canonical SMILES
CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl
4.5 lsomeric SMILES
C[C@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl
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
