3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
0.5883 5.5171 -0.0244 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0528 2.0363 -0.9355 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9418 3.1082 1.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9055 2.3402 1.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5987 -1.2481 -1.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2571 -0.8075 0.7945 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5716 1.7298 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1391 -1.7311 1.3448 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1509 0.5441 0.7960 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7436 1.6316 -0.9467 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0327 -0.6325 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8696 -0.8077 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9874 0.2459 -1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5031 -2.0707 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3099 0.1747 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0259 -2.6306 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0692 2.9573 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9452 2.0454 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4394 -2.7974 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4390 -3.8856 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2252 0.2633 1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7315 -0.2519 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3429 4.1412 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8605 -4.0536 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3663 -4.5876 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5619 -0.0747 1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0683 -0.5898 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9836 -0.5014 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2745 2.4127 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3770 -0.8547 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9376 -1.6228 -1.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2864 0.8533 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6295 2.3623 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9573 0.1859 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2232 0.0627 -2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6355 -1.8719 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8338 -2.3943 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0565 -4.3022 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9113 0.5929 2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 -0.3217 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4028 4.3691 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0939 3.9725 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5817 -4.6182 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7072 -5.5653 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2586 0.0012 2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 -0.9152 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0770 2.3667 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2035 3.4371 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5049 1.7157 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9526 -1.9091 -2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2546 -2.4792 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6147 -0.7759 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 29 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 30 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 20 2 0 0 0 0
17 23 1 0 0 0 0
19 24 1 0 0 0 0
19 37 1 0 0 0 0
20 25 1 0 0 0 0
20 38 1 0 0 0 0
21 26 1 0 0 0 0
21 39 1 0 0 0 0
22 27 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 30 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 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
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
4.2 InChl
InChI=1S/C23H21ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21+/m0/s1
4.3 InChlKey
TXJZRSRTYPUYRW-GHTZIAJQSA-N
4.4 Canonical SMILES
COC(=O)C1CC2=C(C(N1C(=O)CCl)C3=CC=C(C=C3)C(=O)OC)NC4=CC=CC=C24
4.5 lsomeric SMILES
COC(=O)[C@@H]1CC2=C([C@H](N1C(=O)CCl)C3=CC=C(C=C3)C(=O)OC)NC4=CC=CC=C24
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
