3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
-6.6940 2.0899 2.0798 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6244 -1.6512 -1.4308 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7430 -2.2658 1.8719 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5530 -1.3912 2.9327 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2212 0.6446 -1.4447 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8456 0.1026 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5802 1.8364 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6913 1.5505 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4071 -0.4723 -1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5476 0.6088 -2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8891 -0.6443 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0581 3.1345 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5204 2.5588 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6131 0.6555 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0829 0.0343 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8099 -2.1209 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2271 4.1585 -0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0501 3.8735 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6709 -0.3386 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5451 1.6933 -0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1692 0.2362 1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1130 0.4680 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2446 -2.6963 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3010 -2.9272 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6608 -0.2950 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5349 1.7369 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5928 0.7428 1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2859 0.8717 2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2295 1.1036 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1705 -4.0781 -1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2269 -4.3090 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3161 1.3054 1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6617 -4.8844 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7220 -1.3316 2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6518 1.4196 -2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6628 -0.3277 -2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0369 3.3746 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5072 2.4289 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 5.1891 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 4.6881 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9429 -1.1435 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5141 2.4738 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3742 -0.0956 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0600 0.3185 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6430 -2.0811 -2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9573 -2.4937 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2607 2.5449 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3718 0.7950 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3395 1.0227 3.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0244 1.4367 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5087 -4.5261 -2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8302 -4.9368 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6037 -5.9602 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7928 -2.9599 2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 9 2 0 0 0 0
3 34 1 0 0 0 0
3 54 1 0 0 0 0
4 34 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 13 2 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 37 1 0 0 0 0
13 18 1 0 0 0 0
13 38 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 23 2 0 0 0 0
16 24 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 25 1 0 0 0 0
19 41 1 0 0 0 0
20 26 2 0 0 0 0
20 42 1 0 0 0 0
21 28 1 0 0 0 0
21 43 1 0 0 0 0
22 29 2 0 0 0 0
22 44 1 0 0 0 0
23 30 1 0 0 0 0
23 45 1 0 0 0 0
24 31 2 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 34 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 32 2 0 0 0 0
28 49 1 0 0 0 0
29 32 1 0 0 0 0
29 50 1 0 0 0 0
30 33 2 0 0 0 0
30 51 1 0 0 0 0
31 33 1 0 0 0 0
31 52 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid
4.2 InChl
InChI=1S/C29H20ClNO3/c30-23-15-13-21(14-16-23)26(20-8-2-1-3-9-20)27-24-11-4-5-12-25(24)31(28(27)32)18-19-7-6-10-22(17-19)29(33)34/h1-17H,18H2,(H,33,34)/b27-26+
4.3 InChlKey
BPBOVHROVFJFAH-CYYJNZCTSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=C2C3=CC=CC=C3N(C2=O)CC4=CC(=CC=C4)C(=O)O)C5=CC=C(C=C5)Cl
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C(=C\2/C3=CC=CC=C3N(C2=O)CC4=CC(=CC=C4)C(=O)O)/C5=CC=C(C=C5)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
