3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
-4.8924 0.8996 0.7956 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8892 -2.2134 -0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0586 0.1022 1.1574 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3759 1.8581 1.7656 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0054 0.8957 -0.6584 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4259 -2.6683 -0.6001 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2200 1.7267 -0.6876 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3590 0.8187 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6107 0.3081 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3755 1.1929 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9910 0.1070 1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7609 1.2989 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0247 0.1442 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3830 0.4438 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3559 0.0736 1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9796 0.4433 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1852 -0.5926 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2719 -0.6658 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5897 -1.9465 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5967 -0.1943 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2685 0.2267 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7192 -1.9068 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 -2.3824 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9059 -1.4863 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1134 2.5055 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0268 1.0115 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4028 0.4214 -2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1205 2.1435 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2167 0.9046 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0663 -0.8471 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5367 1.3146 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8321 2.2502 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0316 0.2365 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9940 -0.8053 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5409 1.2290 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1806 -0.3201 2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5083 1.3612 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0187 1.2211 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4293 -3.6198 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1300 -3.3769 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9392 -1.8077 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5490 3.0430 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5286 3.2559 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4401 1.8531 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4368 0.2260 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3637 1.7174 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9217 0.5760 -1.2566 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 20 1 0 0 0 0
2 22 2 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 35 1 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
6 39 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
21 38 1 0 0 0 0
23 24 2 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z)-N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide
4.2 InChl
InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)/b16-10-
4.3 InChlKey
LOGJQOUIVKBFGH-YBEGLDIGSA-N
4.4 Canonical SMILES
CN(C)S(=O)(=O)C1=CC2=C(C=C1)NC(=O)C2=CC3=CC4=C(N3)CCCC4
4.5 lsomeric SMILES
CN(C)S(=O)(=O)C1=CC\2=C(C=C1)NC(=O)/C2=C\C3=CC4=C(N3)CCCC4
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
