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
-1.0566 -0.3065 -1.5014 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0850 -2.0335 -2.6422 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4643 -0.3773 0.1229 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7870 3.8040 0.5814 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4376 2.7428 -0.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1547 1.7916 1.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2106 -0.5648 -0.0574 N 0 0 2 0 0 0 0 0 0 0 0 0
0.2197 -0.3795 0.4911 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7836 0.4462 -0.3077 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9035 -1.2297 -0.5785 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0869 0.7901 0.4286 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3620 -1.2068 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1909 -0.6016 -1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0584 -0.3659 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1116 -1.2710 -1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4809 -2.1907 1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9000 1.8674 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8238 -1.6503 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2786 0.4026 -0.3313 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8615 -1.8627 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5366 -0.1795 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0822 -1.4887 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3786 0.1706 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1796 1.5314 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3188 3.1995 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8804 -2.7283 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8817 1.6909 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9261 0.3091 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2804 1.3651 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0713 -2.2547 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8569 1.1633 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7046 -0.5328 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4620 -1.7793 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9649 0.4200 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5496 -1.1283 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6592 -2.7793 2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1228 -2.9032 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4340 0.5450 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1716 -2.3077 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2310 -2.5768 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0016 0.4752 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2821 -0.3907 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8611 -2.2561 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8056 -1.3243 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9617 2.1360 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0811 3.8710 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5247 3.1040 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5696 -2.5918 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4445 -2.7633 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4237 -3.7127 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4141 4.6617 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1876 3.5990 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 15 2 0 0 0 0
3 23 2 0 0 0 0
4 25 1 0 0 0 0
4 51 1 0 0 0 0
5 27 1 0 0 0 0
5 52 1 0 0 0 0
6 27 2 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 2 0 0 0 0
14 23 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 24 2 0 0 0 0
17 25 1 0 0 0 0
18 26 1 0 0 0 0
19 21 1 0 0 0 0
19 27 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-1-[[(3R,3aS,9aS,9bR)-9-(hydroxymethyl)-6-methyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C20H25NO6/c1-10-4-5-12-13(8-21-6-2-3-14(21)19(24)25)20(26)27-18(12)17-11(9-22)7-15(23)16(10)17/h7,12-14,17-18,22H,2-6,8-9H2,1H3,(H,24,25)/t12-,13-,14+,17-,18+/m0/s1
4.3 InChlKey
CBNIQHRGIKCZOX-LQZABQIISA-N
4.4 Canonical SMILES
CC1=C2[C@@H]([C@H]3[C@@H](CC1)[C@@H](C(=O)O3)CN4CCC[C@@H]4C(=O)O)C(=CC2=O)CO
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
