3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
3.9351 0.8731 -1.5594 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5373 2.1585 1.8881 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5744 0.8789 -1.1005 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2911 -1.7544 -1.8577 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2947 1.0598 0.4541 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3804 1.7134 -1.5544 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0706 2.2586 0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0105 0.9835 -0.1342 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8676 0.3066 -0.8087 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4708 2.2494 0.4714 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6767 1.1457 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8322 -1.1831 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2097 3.4904 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2661 -1.9059 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4290 -1.2919 1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6680 -3.0822 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0160 -4.0199 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 -4.2517 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2614 -2.9768 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9358 -2.4784 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7008 -1.2339 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0287 -1.2357 -1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2856 -0.0997 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9629 1.1862 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4795 2.2760 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2673 1.3542 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1842 2.3873 1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6090 1.1919 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7844 0.4540 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 2.9982 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7949 4.3905 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1482 3.6139 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2685 3.4441 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4754 2.1404 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7831 -0.4157 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1860 -1.9759 2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4679 -0.9891 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6234 -3.4305 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5410 -4.9817 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1080 -3.6757 2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8817 -4.9560 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5604 -4.7278 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2690 -2.4535 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9294 -3.0294 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8743 -1.1111 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1975 -2.2361 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0439 -0.5880 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3307 -0.1491 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0633 3.1953 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 2.5452 2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5199 1.5282 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6376 3.2623 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3282 0.8598 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8099 2.2400 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7190 0.5644 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 34 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 26 1 0 0 0 0
5 28 1 0 0 0 0
6 26 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
12 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2E,3E,5E,9E)-2-ethylidene-11-[(5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate
4.2 InChl
InChI=1S/C21H27NO6/c1-6-15(17(24)27-5)12-13(2)10-8-7-9-11-14(3)16(23)21-18(28-21)20(4,26)22-19(21)25/h6,8,10-12,18,26H,7,9H2,1-5H3,(H,22,25)/b10-8+,13-12+,14-11+,15-6+/t18-,20?,21?/m0/s1
4.3 InChlKey
GFRNQYUCUNYIEN-WMDKQBBPSA-N
4.4 Canonical SMILES
C/C=C(\C=C(/C)\C=C\CC/C=C(\C)/C(=O)C12[C@@H](O1)C(NC2=O)(C)O)/C(=O)OC
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
