3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
0.9846 0.4579 0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1558 1.9712 0.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9627 3.4859 0.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1051 1.2099 -2.6702 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3660 3.7493 -0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4898 -0.2562 2.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8710 -0.6816 2.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5057 -1.2948 -1.5539 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8254 1.1537 -1.0827 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3243 1.6655 -0.3104 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7082 2.0871 0.7474 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9566 1.3064 0.3381 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5157 1.3280 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4584 2.6197 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3400 0.7646 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7243 1.9960 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0028 -0.0538 0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2045 -0.3527 0.6595 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0328 2.6792 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6831 -1.1660 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1563 -1.6262 -0.2099 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3198 2.1164 2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0358 -1.0628 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9670 -2.3103 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0809 -2.7240 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6723 -2.1040 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6035 -3.3513 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9562 -3.2481 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6682 -3.9594 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2429 -4.3995 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3662 1.8719 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5904 0.9007 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2454 -0.0112 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1740 3.9495 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2490 3.0165 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8543 2.0314 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0283 3.5548 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1185 -1.9753 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1414 2.8225 2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4409 2.5250 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6253 1.1727 2.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9690 -1.0458 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6142 -0.1851 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9118 -2.3999 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1417 -2.4950 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3910 -2.0942 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7261 -2.0246 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0456 -4.2418 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4519 -4.0587 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4071 -4.6915 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6133 -3.7975 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1685 -5.4385 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8536 -4.3604 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 11 1 0 0 0 0
3 34 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 17 2 0 0 0 0
7 18 1 0 0 0 0
7 42 1 0 0 0 0
8 21 1 0 0 0 0
8 46 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 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
11 12 1 0 0 0 0
11 31 1 0 0 0 0
12 17 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 26 1 0 0 0 0
23 43 1 0 0 0 0
24 27 2 0 0 0 0
24 44 1 0 0 0 0
25 29 2 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxypent-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
4.2 InChl
InChI=1S/C21H23NO8/c1-4-8-13(23)14(24)15-11(2)16(25)20(30-15)18(27)21(29-3,22-19(20)28)17(26)12-9-6-5-7-10-12/h4-10,13-14,18,23-24,27H,1-3H3,(H,22,28)/b8-4-/t13-,14-,18+,20+,21+/m0/s1
4.3 InChlKey
FCGCMRDADMTJIM-LFDIKFNASA-N
4.4 Canonical SMILES
CC=CC(C(C1=C(C(=O)C2(O1)C(C(NC2=O)(C(=O)C3=CC=CC=C3)OC)O)C)O)O
4.5 lsomeric SMILES
C/C=C\[C@@H]([C@@H](C1=C(C(=O)[C@@]2(O1)[C@H]([C@@](NC2=O)(C(=O)C3=CC=CC=C3)OC)O)C)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
