3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
-4.4524 1.4045 2.4053 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7527 1.5785 0.9877 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3436 0.3314 2.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2687 0.0374 -1.8390 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7342 1.9141 -0.8395 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7144 -1.5238 -2.4251 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0725 -0.5820 0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1755 -5.0149 -0.2854 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 2.2817 -0.9070 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5755 1.4744 0.1415 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2203 2.8679 -0.4006 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1136 2.8423 -1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9638 1.2097 0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1891 2.0730 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5595 0.9650 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0827 0.4501 1.2405 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9541 0.4617 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3181 3.4943 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4440 1.1280 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3022 0.0408 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6939 0.7295 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1080 -1.0178 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6192 1.7757 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1183 -0.8555 -1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9556 0.5462 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3149 -1.3656 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9239 -2.0133 1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3961 -1.0507 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8123 -0.3549 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3379 -2.7088 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9469 -3.3564 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1540 -3.7042 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6476 -2.4277 -3.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2244 -1.6304 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0992 3.5366 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4439 3.8791 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9809 2.4106 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9078 0.4906 2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5064 2.9062 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2581 3.5816 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0283 4.5028 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2697 0.4256 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5592 1.9397 1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5679 2.8365 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4576 -0.6141 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7611 -1.7587 2.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1180 -1.7314 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4989 -2.9667 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8026 -4.1275 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1552 -2.8721 -3.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5363 -1.9018 -3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9019 -3.2474 -2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2647 -1.6392 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5781 -1.4714 2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9986 -2.5975 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3294 -5.0717 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 15 2 0 0 0 0
4 17 2 0 0 0 0
5 23 2 0 0 0 0
6 24 1 0 0 0 0
6 33 1 0 0 0 0
7 29 1 0 0 0 0
7 34 1 0 0 0 0
8 32 1 0 0 0 0
8 56 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
9 44 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
24 28 2 0 0 0 0
25 29 2 0 0 0 0
26 30 1 0 0 0 0
26 45 1 0 0 0 0
27 31 2 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
30 32 2 0 0 0 0
30 48 1 0 0 0 0
31 32 1 0 0 0 0
31 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,7'R)-7-chloro-4'-(4-hydroxyphenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
4.2 InChl
InChI=1S/C25H22ClNO7/c1-11-8-15-19(14(9-18(29)27-15)12-4-6-13(28)7-5-12)23(30)25(11)24(31)20-16(32-2)10-17(33-3)21(26)22(20)34-25/h4-7,10-11,14,28H,8-9H2,1-3H3,(H,27,29)/t11-,14?,25+/m1/s1
4.3 InChlKey
AKAAJHLHGPSVDS-FJGLEOEWSA-N
4.4 Canonical SMILES
C[C@@H]1CC2=C(C(CC(=O)N2)C3=CC=C(C=C3)O)C(=O)[C@]14C(=O)C5=C(O4)C(=C(C=C5OC)OC)Cl
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
