3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 65 0 0 0 0 0 0 0999 V2000
-3.8043 -1.1247 1.1491 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8043 -1.1250 -1.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4278 2.1585 -1.7543 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4278 2.1588 1.7539 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7229 0.4755 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7228 0.4755 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5545 -0.3650 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5545 -0.3650 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2933 -2.1143 2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2933 -2.1147 -2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9373 -0.3315 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9373 -0.3316 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5054 0.5476 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5054 0.5477 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2644 1.3441 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2645 1.3443 1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6476 1.3925 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6476 1.3927 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9842 -1.2634 1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9842 -1.2636 -1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8043 -2.0834 2.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8044 -2.0838 -2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6911 -3.4825 1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0190 -1.8753 3.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6911 -3.4828 -1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0190 -1.8759 -3.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8937 0.6232 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8936 0.6234 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1880 2.2713 -2.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1880 2.2717 2.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4147 1.5021 -1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4147 1.5024 1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5624 2.3253 -2.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5623 2.3257 2.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0765 -1.2914 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0766 -1.2916 -1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 -2.7670 3.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3857 -2.7675 -3.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4074 -4.3022 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7729 -3.5350 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2180 -3.6547 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7817 -0.8824 3.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1063 -1.8990 3.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7524 -2.6236 4.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4075 -4.3026 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7730 -3.5353 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2179 -3.6548 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7817 -0.8831 -3.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1063 -1.8996 -3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7524 -2.6244 -4.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5913 -0.0067 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5913 -0.0064 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5514 2.9307 -2.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5710 2.9508 2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4863 1.5413 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4864 1.5425 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9657 3.0097 -3.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9664 3.0130 3.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 2.0259 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 2.2209 2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 15 1 0 0 0 0
3 59 1 0 0 0 0
4 16 1 0 0 0 0
4 60 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 15 2 0 0 0 0
6 8 1 0 0 0 0
6 16 2 0 0 0 0
7 11 2 0 0 0 0
7 19 1 0 0 0 0
8 12 2 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 22 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 27 2 0 0 0 0
14 18 1 0 0 0 0
14 28 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 29 2 0 0 0 0
18 30 2 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 31 1 0 0 0 0
27 51 1 0 0 0 0
28 32 1 0 0 0 0
28 52 1 0 0 0 0
29 33 1 0 0 0 0
29 53 1 0 0 0 0
30 34 1 0 0 0 0
30 54 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 34 2 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)-2,2-dimethylbenzo[h]chromen-6-ol
4.2 InChl
InChI=1S/C30H26O4/c1-29(2)15-13-21-23(25(31)17-9-5-7-11-19(17)27(21)33-29)24-22-14-16-30(3,4)34-28(22)20-12-8-6-10-18(20)26(24)32/h5-16,31-32H,1-4H3
4.3 InChlKey
FVTJXDIACKJEPH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C4=C(C5=CC=CC=C5C6=C4C=CC(O6)(C)C)O)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
