3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-1.6931 2.3606 2.1949 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.7706 -0.7882 -0.7415 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2562 2.0803 -1.8593 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5635 -2.1395 0.5609 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5289 -0.2695 -2.0836 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7870 -1.8209 -0.5719 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7612 0.4304 -0.3047 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0908 -0.2000 2.1553 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0769 -0.8334 -2.4299 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6040 -2.8031 1.2255 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1261 0.5466 0.3136 N 0 0 2 0 0 0 0 0 0 0 0 0
7.0747 0.9960 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4578 -0.8206 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2975 1.1038 1.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7274 -0.6871 1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9375 1.0583 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6384 0.4497 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4090 0.7090 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4069 -0.5061 -2.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3448 -0.1065 3.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4590 -0.0989 -1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4652 -1.1771 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0834 -0.2968 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8767 -1.4368 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1843 1.6682 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9041 -2.4318 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3121 -1.1528 -3.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2588 -1.4161 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0510 -0.9157 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3492 -2.0768 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0848 -2.9394 1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2754 -2.4181 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1393 1.6083 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7904 0.2324 1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0297 1.4788 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3293 2.7274 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0805 2.5006 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3801 3.7492 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2558 3.6357 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1903 1.9822 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8237 0.3347 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1009 -1.5952 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4235 -1.1340 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6168 1.8563 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3228 1.4511 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9871 -0.0068 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5886 -1.6710 2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2313 -1.0874 4.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6673 0.5977 4.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3751 0.2157 3.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6246 -1.5141 -3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5815 0.3182 -1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 1.1588 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9207 2.4781 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1926 2.1275 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -1.7033 -4.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9752 -1.8583 -2.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9325 -0.4067 -3.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0246 -0.1450 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3966 -3.5096 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0959 -3.7097 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2158 -2.7994 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0548 1.1571 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7214 -0.3119 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1407 -0.3649 2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9012 0.6132 1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2026 2.8213 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5164 4.6328 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5241 4.4395 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 11 1 0 0 0 0
2 28 1 0 0 0 0
3 16 2 0 0 0 0
4 30 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
9 51 1 0 0 0 0
10 26 1 0 0 0 0
10 30 1 0 0 0 0
10 60 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 21 2 0 0 0 0
18 25 1 0 0 0 0
19 27 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 30 1 0 0 0 0
23 52 1 0 0 0 0
24 26 2 0 0 0 0
24 29 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 31 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 29 2 0 0 0 0
28 32 1 0 0 0 0
29 59 1 0 0 0 0
31 32 2 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
35 37 1 0 0 0 0
35 66 1 0 0 0 0
36 38 2 0 0 0 0
36 67 1 0 0 0 0
37 39 2 0 0 0 0
38 39 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
4.2 InChl
InChI=1S/C28H30ClN5O4S/c1-17-25(30-18(2)26(17)28(36)34-12-10-32(3)11-13-34)16-23-22-15-21(8-9-24(22)31-27(23)35)39(37,38)33(4)20-7-5-6-19(29)14-20/h5-9,14-16,30H,10-13H2,1-4H3,(H,31,35)/b23-16-
4.3 InChlKey
FPYJSJDOHRDAMT-KQWNVCNZSA-N
4.4 Canonical SMILES
CC1=C(NC(=C1C(=O)N2CCN(CC2)C)C)C=C3C4=C(C=CC(=C4)S(=O)(=O)N(C)C5=CC(=CC=C5)Cl)NC3=O
4.5 lsomeric SMILES
CC1=C(NC(=C1C(=O)N2CCN(CC2)C)C)/C=C\3/C4=C(C=CC(=C4)S(=O)(=O)N(C)C5=CC(=CC=C5)Cl)NC3=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
