3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
3.3174 1.5379 -0.9447 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6063 -0.8100 0.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9078 0.1195 0.3586 O 0 5 0 0 0 0 0 0 0 0 0 0
0.2289 2.0047 0.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4604 -1.2765 1.2769 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9688 2.9241 -1.1387 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5907 -2.2928 1.4004 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6601 -0.1022 -0.1541 N 0 3 1 0 0 0 0 0 0 0 0 0
-2.5773 0.4743 0.7703 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8531 0.2933 -0.4026 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6383 -0.6957 1.0898 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4624 1.6573 0.2059 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3876 -1.5817 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5789 -1.8933 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4798 0.6420 -1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0084 1.6572 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9226 -0.4451 -1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5191 1.7497 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9695 -0.5242 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0666 2.6094 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1457 2.2654 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1837 2.1662 1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3271 -1.7095 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4235 -1.6492 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5756 -2.9346 -1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0006 -4.1861 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1121 0.7894 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1845 -0.5774 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8025 -1.7752 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3422 -2.1132 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2337 -1.9284 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0654 -2.8534 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4618 1.0175 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0875 -0.0415 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4979 -0.6808 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1086 0.2016 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2805 2.5286 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7988 0.0917 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3768 -1.2147 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9968 3.5545 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4291 2.8643 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2716 2.0988 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8741 1.5990 2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9429 3.2207 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1937 -1.8121 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2538 -3.0489 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6374 -4.5749 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9612 -4.9481 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0257 -4.0744 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 8 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 19 1 0 0 0 0
5 45 1 0 0 0 0
6 21 2 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 23 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
22 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
23 25 2 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
M CHG 2 3 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
(5R,9Z,12R,18R)-9-ethylidene-7-(hydroxymethyl)-5-methyl-15-oxido-3,6,11-trioxa-15-azoniatetracyclo[10.5.1.05,7.015,18]octadec-1(17)-ene-4,10-dione
4.2 InChl
InChI=1S/C18H23NO7/c1-3-11-8-18(10-20)17(2,26-18)16(22)24-9-12-4-6-19(23)7-5-13(14(12)19)25-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18?,19?/m1/s1
4.3 InChlKey
IJAULDQGSBFPPG-WZILVZQPSA-N
4.4 Canonical SMILES
CC=C1CC2(C(O2)(C(=O)OCC3=CC[N+]4(C3C(CC4)OC1=O)[O-])C)CO
4.5 lsomeric SMILES
C/C=C\1/CC2([C@@](O2)(C(=O)OCC3=CC[N+]4([C@H]3[C@@H](CC4)OC1=O)[O-])C)CO
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
