3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-3.2264 1.0301 -0.5016 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0690 2.1237 1.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 -1.2729 -0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6802 1.3904 0.8613 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5981 -0.7642 0.2617 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3717 -3.3511 0.6610 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3207 -3.7058 -0.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6218 4.6221 0.5117 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7926 3.5231 2.5100 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2045 1.9864 -1.3582 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6899 -0.6370 1.2672 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3960 2.1267 -0.4301 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7632 1.2779 -0.1325 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2846 0.8935 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0003 1.8036 -1.0206 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9341 1.2382 0.0720 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6277 0.0848 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4954 -0.4766 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2059 2.8456 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9075 -0.0496 0.1368 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6717 0.1117 -2.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4079 0.2346 0.0693 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5183 1.0848 -2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2220 -0.9463 0.5984 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7538 -2.2631 -0.0214 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2328 -2.4005 0.0799 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1123 -1.5937 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9253 0.9128 -2.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5883 -1.6734 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9439 2.8123 1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7299 -3.6507 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2855 3.6757 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0697 -2.5461 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9753 -2.6648 2.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7686 1.3582 -3.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4648 -3.5420 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9246 -3.5988 1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8631 2.8093 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9328 1.9541 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1578 0.1600 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9855 0.3654 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4458 2.7585 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5227 0.2849 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0471 2.5187 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5989 -0.1125 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6257 0.6523 -2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7123 -0.6761 -2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7062 0.4775 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6209 0.5234 -2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7921 1.6876 -3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1792 -0.9926 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0729 -2.3109 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9108 -2.4577 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1571 -0.4477 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9822 -0.1620 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 3.3574 2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1572 -4.5604 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9678 -3.6111 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5002 -2.5144 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5572 -2.7095 3.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4213 1.1959 1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6670 -0.7016 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0838 -3.3257 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7108 0.6610 -4.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6926 2.4177 -3.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2023 -4.2790 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2462 -4.3808 2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0219 -4.5054 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3459 5.1991 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 30 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 61 1 0 0 0 0
5 24 1 0 0 0 0
5 62 1 0 0 0 0
6 25 1 0 0 0 0
6 63 1 0 0 0 0
7 31 1 0 0 0 0
7 68 1 0 0 0 0
8 32 1 0 0 0 0
8 69 1 0 0 0 0
9 32 2 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
10 44 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
11 54 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
18 21 1 0 0 0 0
18 27 1 0 0 0 0
19 30 2 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
26 31 1 0 0 0 0
26 53 1 0 0 0 0
27 29 1 0 0 0 0
27 33 2 0 0 0 0
28 35 2 0 0 0 0
28 55 1 0 0 0 0
29 34 2 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
33 36 1 0 0 0 0
33 59 1 0 0 0 0
34 37 1 0 0 0 0
34 60 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
36 37 2 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
4.2 InChl
InChI=1S/C26H32N2O9/c1-2-12-15(9-18-20-14(7-8-27-18)13-5-3-4-6-17(13)28-20)16(24(33)34)11-35-25(12)37-26-23(32)22(31)21(30)19(10-29)36-26/h2-6,11-12,15,18-19,21-23,25-32H,1,7-10H2,(H,33,34)/t12-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1
4.3 InChlKey
CMMIVMFGFIBAGC-IUNANRIWSA-N
4.4 Canonical SMILES
C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC3C4=C(CCN3)C5=CC=CC=C5N4
4.5 lsomeric SMILES
C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)C[C@H]3C4=C(CCN3)C5=CC=CC=C5N4
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
