3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 0 0 0 0 0 0999 V2000
0.3025 2.3253 2.1666 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0534 0.3312 -2.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5726 1.0717 -2.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3412 1.6541 2.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7765 3.2326 -0.3958 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 0.7995 -0.3865 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0252 1.2022 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9265 2.0489 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5258 1.7132 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1797 1.9708 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2823 0.9622 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6795 0.6116 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1574 -0.1461 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4109 3.2882 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4367 -0.6745 0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2584 -0.6445 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2338 1.8491 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0854 1.1953 -1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5227 0.8275 -1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4648 1.4563 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6756 1.4986 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6432 -0.4995 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5713 0.1163 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5851 -2.1019 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7051 1.4787 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7356 -1.8947 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5347 -1.5462 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7046 -3.0414 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6156 -2.9509 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9933 -2.7771 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8799 -4.0487 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0604 -4.9493 -1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6655 -4.3586 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2746 -0.7658 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9165 4.2078 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3993 4.0055 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3486 2.0710 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5626 -0.3014 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4974 -2.2114 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7809 -2.3715 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7055 2.5177 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8026 1.1937 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6643 -2.0471 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6074 -1.4119 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5760 -2.8729 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2180 -3.9174 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6585 -3.6110 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4126 2.3419 2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9919 0.1144 -2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9711 -4.7038 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1354 -5.9934 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2133 -4.8521 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2758 -3.5021 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8422 -4.6902 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8878 -5.1671 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 48 1 0 0 0 0
2 19 1 0 0 0 0
2 49 1 0 0 0 0
3 18 2 0 0 0 0
4 21 2 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 36 1 0 0 0 0
6 22 1 0 0 0 0
6 25 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 17 2 0 0 0 0
9 18 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 19 2 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
12 25 2 0 0 0 0
13 15 2 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 22 1 0 0 0 0
16 26 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
20 23 2 0 0 0 0
20 37 1 0 0 0 0
22 27 2 0 0 0 0
23 38 1 0 0 0 0
24 28 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 29 1 0 0 0 0
26 43 1 0 0 0 0
27 30 1 0 0 0 0
27 44 1 0 0 0 0
28 31 2 0 0 0 0
28 45 1 0 0 0 0
29 30 2 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,5-dihydroxy-3-(1H-indol-3-yl)-6-[5-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
4.2 InChl
InChI=1S/C27H22N2O4/c1-14(2)7-8-15-9-10-21-17(11-15)19(13-29-21)23-26(32)24(30)22(25(31)27(23)33)18-12-28-20-6-4-3-5-16(18)20/h3-7,9-13,28-30,33H,8H2,1-2H3
4.3 InChlKey
XNQAJERZSLDENY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC2=C(C=C1)NC=C2C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=CC=CC=C54)O)C
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
