3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
2.3996 -0.4144 1.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8834 -3.5289 0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5362 -1.0301 -0.8053 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5973 0.7798 -0.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4957 1.0178 2.3391 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6090 3.8954 1.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7939 4.2471 -0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4824 1.9181 0.1439 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5966 1.0999 2.2960 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1613 2.8110 -2.7779 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2226 0.5763 -2.3323 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3903 -3.2093 0.4066 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4738 -1.2984 1.4296 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3148 -4.3799 -0.4026 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7864 -4.2762 -0.5080 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6985 -3.5614 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8553 -3.8570 -1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4818 -3.9601 -1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5473 -2.5825 1.0351 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7758 -4.2572 -2.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9455 -2.9648 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8134 -1.2701 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2188 -1.9464 1.7702 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7087 0.8793 0.7348 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3074 -2.6314 3.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3435 1.7112 1.8570 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2780 -0.2828 0.4021 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7679 3.0908 1.3483 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5893 2.9626 0.0571 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8984 2.0497 -0.9537 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5876 0.0426 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7553 0.9680 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7126 0.6049 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8219 1.7020 -2.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9592 0.9699 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9699 3.1571 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1075 2.2557 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9644 0.0215 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7217 4.0937 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2610 2.5932 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1179 0.3588 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2662 1.6446 -1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6218 -5.4264 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2953 -5.2046 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6767 -3.0792 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7452 -4.2360 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8203 -4.3106 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9986 -2.7737 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3435 -4.5711 -2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1984 -2.9107 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3653 -2.4165 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8484 -3.7051 -3.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8449 -5.3282 -2.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4233 -1.2017 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7731 1.3522 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9093 -0.8866 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1208 -3.3666 3.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 -3.1717 3.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4883 -1.9048 3.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6361 1.7915 2.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5381 -0.6032 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3776 3.6131 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5735 2.5513 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9884 2.4896 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3796 0.7567 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9463 -0.8682 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8715 1.5451 3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9794 -0.1208 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3664 1.4955 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1421 3.9698 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4287 4.1490 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7696 2.6039 -3.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7016 3.6034 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0357 2.9741 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3300 3.0025 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8595 -0.9842 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0028 3.6547 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6465 4.2669 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3329 5.0547 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3762 3.5942 -1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9004 -0.3799 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1642 1.9071 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 24 1 0 0 0 0
2 21 2 0 0 0 0
3 22 2 0 0 0 0
4 24 1 0 0 0 0
4 30 1 0 0 0 0
5 26 1 0 0 0 0
5 67 1 0 0 0 0
6 28 1 0 0 0 0
6 70 1 0 0 0 0
7 29 1 0 0 0 0
7 71 1 0 0 0 0
8 32 1 0 0 0 0
8 36 1 0 0 0 0
9 32 2 0 0 0 0
10 34 1 0 0 0 0
10 72 1 0 0 0 0
11 34 2 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
13 23 1 0 0 0 0
13 27 1 0 0 0 0
13 56 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 23 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
27 61 1 0 0 0 0
28 29 1 0 0 0 0
28 62 1 0 0 0 0
29 30 1 0 0 0 0
29 63 1 0 0 0 0
30 34 1 0 0 0 0
30 64 1 0 0 0 0
31 33 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
33 35 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
35 37 2 0 0 0 0
35 38 1 0 0 0 0
36 39 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 40 1 0 0 0 0
37 75 1 0 0 0 0
38 41 2 0 0 0 0
38 76 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
40 42 2 0 0 0 0
40 80 1 0 0 0 0
41 42 1 0 0 0 0
41 81 1 0 0 0 0
42 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,6S)-6-[(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C29H40N2O11/c1-3-40-27(38)18(13-12-16-8-5-4-6-9-16)30-15(2)25(35)31-19-11-7-10-17(19)14-20(31)28(39)42-29-23(34)21(32)22(33)24(41-29)26(36)37/h4-6,8-9,15,17-24,29-30,32-34H,3,7,10-14H2,1-2H3,(H,36,37)/t15-,17-,18-,19-,20-,21?,22-,23-,24?,29-/m0/s1
4.3 InChlKey
ZJZVWDOXIZGYPD-XHPMATLTSA-N
4.4 Canonical SMILES
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O
4.5 lsomeric SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O[C@H]4[C@H](C([C@@H](C(O4)C(=O)O)O)O)O
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
