3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
-0.9833 3.3960 -0.9945 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0089 0.5440 1.6636 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6795 4.8204 -1.0788 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3298 2.6856 -2.2207 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7574 -1.9623 0.4535 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5718 -2.2600 -0.1375 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2497 3.1641 0.1611 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2811 -1.7290 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5845 -2.9480 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7442 -1.2758 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0473 -2.4940 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3627 -2.3963 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4940 -1.3126 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9659 -1.8243 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9406 -1.7325 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9741 -0.8715 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6999 0.5660 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3628 -1.4024 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5772 1.2930 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6129 1.2367 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3572 -0.8137 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 2.5894 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3334 2.6506 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7260 -2.4480 -1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2393 3.2941 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6721 -1.3010 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0385 -2.9208 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0093 -2.3512 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6339 1.7674 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 4.0362 1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1973 -2.6351 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7497 -0.9290 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2238 -3.0661 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5210 -3.9323 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8124 -0.2913 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1068 -1.1608 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6337 -3.2779 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1297 -1.5872 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2653 -3.3404 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0002 -2.5838 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7945 -1.1464 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6722 -0.4405 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3663 -1.6946 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0852 -0.8791 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5874 -2.5827 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1186 -2.7953 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0043 0.7676 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9934 3.2238 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9972 -2.9044 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0753 4.3450 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4502 -0.8656 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3018 -3.7316 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0305 -2.7193 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6067 1.1493 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6622 1.7520 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9742 1.3493 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1274 5.0842 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4529 3.7463 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2113 3.9526 1.8802 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 22 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 2 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 24 2 0 0 0 0
19 23 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 26 2 0 0 0 0
22 25 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 27 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 28 2 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
4.2 InChl
InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
4.3 InChlKey
GFBKORZTTCHDGY-UWVJOHFNSA-N
4.4 Canonical SMILES
CN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C
4.5 lsomeric SMILES
CN1CCN(CC1)CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C
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
