3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 0 0 0 0 0 0999 V2000
3.4512 0.2771 -1.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7887 0.1535 -0.3856 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7147 -1.1907 1.2409 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0056 1.9476 -0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5341 -1.7026 -2.4463 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4019 -0.0231 2.6478 O 0 5 0 0 0 0 0 0 0 0 0 0
1.3645 -0.2364 4.6418 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8585 -4.4490 -1.3942 N 0 3 0 0 0 0 0 0 0 0 0 0
3.2134 5.0485 -1.1171 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0354 0.0846 -1.0451 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1257 -0.0344 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7932 -1.1318 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6490 1.2996 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0651 -0.2022 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9903 -0.9844 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7860 1.3855 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3621 -2.4990 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0383 2.4965 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6638 -2.0526 -1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3080 2.6228 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2172 -3.4230 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6911 3.7992 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0376 -0.2668 2.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3035 -0.2952 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0149 -3.5830 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5559 3.7359 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4550 -0.4550 1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1140 -0.4264 3.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3603 -0.5207 2.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1945 0.5776 -1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7061 -0.6342 -2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7549 -0.5532 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0207 0.9877 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2825 -0.8440 -2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3399 -0.1700 3.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0679 -4.3080 -2.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4249 -5.8307 -1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5755 6.2782 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4044 5.1221 -1.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4864 -2.6640 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1501 2.4912 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5385 -1.8882 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1957 2.6212 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3629 -0.2546 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6406 -4.5598 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0350 4.6209 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0771 -0.4806 4.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2482 -0.6419 3.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0415 0.3166 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4783 1.4000 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7366 -0.4404 -3.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2993 -1.5247 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4613 -5.2958 -2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8352 -3.7644 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7935 -3.7953 -3.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1021 -6.5548 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4199 -5.9937 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4615 -5.9650 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 6.3676 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5449 6.3380 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 7.1609 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2630 4.6642 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6856 6.1594 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2453 4.6372 -2.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 32 1 0 0 0 0
3 32 2 0 0 0 0
4 33 2 0 0 0 0
5 34 2 0 0 0 0
6 35 1 0 0 0 0
7 35 2 0 0 0 0
8 21 2 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 22 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 23 2 0 0 0 0
14 24 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
17 25 2 0 0 0 0
17 40 1 0 0 0 0
18 26 2 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 28 1 0 0 0 0
23 35 1 0 0 0 0
24 27 2 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 29 1 0 0 0 0
27 32 1 0 0 0 0
28 29 2 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 34 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
36 53 1 0 0 0 0
36 54 1 0 0 0 0
36 55 1 0 0 0 0
37 56 1 0 0 0 0
37 57 1 0 0 0 0
37 58 1 0 0 0 0
38 59 1 0 0 0 0
38 60 1 0 0 0 0
38 61 1 0 0 0 0
39 62 1 0 0 0 0
39 63 1 0 0 0 0
39 64 1 0 0 0 0
M CHG 2 6 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate
4.2 InChl
InChI=1S/C29H25N3O7/c1-30(2)17-6-9-20-23(14-17)38-24-15-18(31(3)4)7-10-21(24)27(20)22-13-16(5-8-19(22)28(35)36)29(37)39-32-25(33)11-12-26(32)34/h5-10,13-15H,11-12H2,1-4H3
4.3 InChlKey
PAOQTZWNYMMSEE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=CC(=C4)C(=O)ON5C(=O)CCC5=O)C(=O)[O-]
4.5 lsomeric SMILES
-
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
