3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 68 0 1 0 0 0 0 0999 V2000
0.4133 2.4118 3.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2173 -5.0996 0.9340 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8451 -5.2505 -0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6658 3.1133 1.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1214 0.0116 -2.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1719 2.1666 0.8274 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2013 1.4987 -1.8603 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2276 0.9210 -0.4741 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8347 -0.3843 -0.4858 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0033 0.9459 0.2046 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2099 0.9052 1.5003 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9160 -0.1645 1.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6138 -0.4026 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2775 1.7862 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3818 -1.5105 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8281 -1.6175 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0544 0.2769 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3346 2.2598 1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1187 -2.6775 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3053 -2.8558 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 -3.8845 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5468 -3.9703 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5703 1.2216 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1000 1.0255 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0657 -0.0614 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1226 0.3487 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1569 1.4357 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5138 0.1966 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9878 2.5517 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1682 1.0973 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2763 -5.9607 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8747 0.5016 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3488 2.8569 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2922 1.8318 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0151 -0.7548 -3.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0833 2.4694 2.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0653 2.7605 -2.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3961 1.2274 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9055 0.6127 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2899 -0.3187 2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6089 2.0011 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1138 2.7310 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0499 -2.6349 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2314 -2.9512 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0449 1.2510 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 -0.6170 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7714 3.2906 3.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2310 -0.8519 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2832 3.3772 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1001 -6.6982 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7980 -6.4889 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6099 -0.2961 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6742 3.8926 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3519 2.0693 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9658 -1.7368 -2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0743 -0.1991 -3.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 -0.9371 -4.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2120 3.0951 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1148 1.5626 2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9700 3.0578 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1998 2.7579 -3.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9673 3.5645 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9660 2.9389 -3.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 47 1 0 0 0 0
2 21 1 0 0 0 0
2 31 1 0 0 0 0
3 22 1 0 0 0 0
3 31 1 0 0 0 0
4 18 2 0 0 0 0
5 26 1 0 0 0 0
5 35 1 0 0 0 0
6 27 1 0 0 0 0
6 36 1 0 0 0 0
7 30 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
17 24 2 0 0 0 0
17 25 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
23 28 2 0 0 0 0
23 29 1 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
25 46 1 0 0 0 0
26 30 1 0 0 0 0
27 30 2 0 0 0 0
28 32 1 0 0 0 0
28 48 1 0 0 0 0
29 33 2 0 0 0 0
29 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
32 34 2 0 0 0 0
32 52 1 0 0 0 0
33 34 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,4R,5R)-2-phenyl-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g]indazole-4-carboxylic acid
4.2 InChl
InChI=1S/C28H26N2O7/c1-33-22-9-15(10-23(34-2)27(22)35-3)24-17-11-20-21(37-14-36-20)12-18(17)26-19(25(24)28(31)32)13-30(29-26)16-7-5-4-6-8-16/h4-12,19,24-25H,13-14H2,1-3H3,(H,31,32)/t19-,24+,25-/m0/s1
4.3 InChlKey
QCYIDHCGZBASQZ-OWAUWMPXSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]([C@@H]3CN(N=C3C4=CC5=C(C=C24)OCO5)C6=CC=CC=C6)C(=O)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
