3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 53 0 1 0 0 0 0 0999 V2000
-0.5677 1.1140 -1.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4241 -0.0574 2.9832 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3948 -0.1335 -1.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7277 -1.7722 -0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1348 -3.0643 -1.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4108 -2.3065 -0.7855 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3903 3.3982 -1.8188 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6977 2.6069 1.0358 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2449 1.2078 0.8427 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9548 1.3028 -0.1750 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4484 0.7009 2.1644 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3939 0.2780 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8972 0.2489 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6142 -0.0995 1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7470 0.7027 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9213 2.6972 1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 2.0762 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9596 -0.3490 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1465 -1.0123 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3906 -1.0358 2.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8107 -0.1295 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7200 -1.2821 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2163 -1.8053 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4624 -1.6459 1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5122 -1.3757 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3121 2.2526 -2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5132 -1.0417 -1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5303 -3.3759 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0840 1.9004 -3.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5085 2.2465 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8498 1.5343 2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0379 3.1517 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7981 2.2240 2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1483 3.7522 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9522 2.0240 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3430 2.7136 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1436 -1.4044 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1744 -1.2897 3.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0673 -0.3212 3.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8411 0.1993 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0787 -2.3784 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3366 -1.7591 -2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4185 -0.4679 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7031 -3.5944 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7722 -4.2690 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9916 1.2917 -3.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7317 1.3638 -4.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2874 2.8168 -4.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 26 1 0 0 0 0
2 11 1 0 0 0 0
2 39 1 0 0 0 0
3 18 1 0 0 0 0
3 27 1 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 25 1 0 0 0 0
6 28 1 0 0 0 0
7 26 2 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 19 2 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 21 2 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
24 41 1 0 0 0 0
26 29 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(6R,7S,8S)-6-hydroxyspiro[6,8-dihydrocyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinoline]-8-yl] acetate
4.2 InChl
InChI=1S/C21H19NO7/c1-10(23)29-20-17-12(2-3-14-18(17)28-9-25-14)19(24)21(20)13-7-16-15(26-8-27-16)6-11(13)4-5-22-21/h2-3,6-7,19-20,22,24H,4-5,8-9H2,1H3/t19-,20+,21+/m1/s1
4.3 InChlKey
YAEIVKRDRYGJRD-HKBOAZHASA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1C2=C(C=CC3=C2OCO3)[C@H]([C@@]14C5=CC6=C(C=C5CCN4)OCO6)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
