3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
2.6475 -0.8516 -2.6943 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8260 -1.8127 0.8660 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7513 1.1237 0.3862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6627 -2.8001 -1.8633 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1365 -2.8155 -0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8195 2.5518 -0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2742 3.1288 -0.6285 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0503 -4.1072 1.0137 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3330 2.2891 0.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1814 1.3018 -0.4677 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2154 3.7809 -0.5840 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9638 -0.6625 -1.3064 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4929 -1.9268 -0.5174 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2306 0.6298 -0.8436 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9630 -2.1753 -0.6163 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7861 0.3447 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1959 -0.8993 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1877 -0.6761 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4861 -0.4837 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3895 0.6906 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2843 -1.6005 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6582 1.3376 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6288 -0.9869 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8099 0.4117 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0320 2.6362 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2466 2.4002 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0815 -2.9889 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0855 0.9486 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7293 -1.8288 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7560 2.7699 1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4142 -2.7165 2.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1748 0.0992 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9974 -1.2836 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3400 4.1714 1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0133 -2.7854 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3016 1.3650 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6366 -2.8577 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9988 -1.3472 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8338 -0.3686 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8094 0.3924 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9862 -0.0873 -3.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1307 -3.6523 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6212 -2.9101 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9219 2.7059 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5275 2.0483 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3029 -2.0831 3.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6243 -3.6612 3.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5647 -2.2362 3.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1687 0.5088 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8497 -1.9395 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7006 4.4094 2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5886 4.9172 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1799 4.2647 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5181 2.7933 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 41 1 0 0 0 0
2 13 1 0 0 0 0
2 27 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 15 1 0 0 0 0
4 42 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 26 2 0 0 0 0
8 27 2 0 0 0 0
9 28 1 0 0 0 0
9 54 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 25 1 0 0 0 0
11 25 3 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 29 1 0 0 0 0
24 28 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
28 32 2 0 0 0 0
29 33 2 0 0 0 0
29 43 1 0 0 0 0
30 34 1 0 0 0 0
30 44 1 0 0 0 0
30 45 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
32 33 1 0 0 0 0
32 49 1 0 0 0 0
33 50 1 0 0 0 0
34 51 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-acetyloxy-5-cyano-1,3,7-trihydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[h]carbazol-4-yl) propanoate
4.2 InChl
InChI=1S/C23H20N2O9/c1-4-12(28)34-21-17-15(20(31)22(23(21,3)32)33-9(2)26)14-16(25(17)8-24)19(30)13-10(18(14)29)6-5-7-11(13)27/h5-7,20-22,27,31-32H,4H2,1-3H3
4.3 InChlKey
SVEQKWXOEAIICG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)OC1C2=C(C(C(C1(C)O)OC(=O)C)O)C3=C(N2C#N)C(=O)C4=C(C3=O)C=CC=C4O
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
