3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-0.9105 4.0863 0.9305 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9888 0.6550 -0.3425 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4981 -2.0374 -0.7720 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5945 3.1276 -0.2357 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6534 -1.4905 0.8373 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2524 2.1979 -1.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3518 -2.7084 1.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7445 -0.7118 0.1842 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.6366 -1.1062 -0.7350 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0260 0.2060 -1.2361 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2135 1.1581 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8572 0.7500 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7788 -2.0550 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4198 -1.2780 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7152 0.8861 0.7435 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4326 0.1747 -0.4744 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7980 2.0791 0.3079 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2335 -2.1591 1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7140 -1.3451 -0.2247 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6771 -2.8433 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1896 1.6700 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7023 1.3230 1.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7123 0.9087 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0043 2.6685 1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4569 -2.1062 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3035 -2.0499 -1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1036 -1.6320 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6339 0.1041 -2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9055 0.9852 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9297 2.2141 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3127 1.2236 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9030 1.0668 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2694 -1.8667 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1793 -0.5211 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0482 0.1508 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7497 0.2129 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8159 -2.8043 2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 -3.7407 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9891 -3.2006 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2940 2.1923 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 0.5239 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1742 1.5836 2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5195 0.8012 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5389 1.9754 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0769 0.5171 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6489 3.0398 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7087 1.9508 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3383 -1.7417 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7107 -1.8581 -2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3342 -3.1360 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0177 3.8911 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8879 -2.4314 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 51 1 0 0 0 0
5 19 1 0 0 0 0
5 52 1 0 0 0 0
6 21 2 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
18 37 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 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
(1R,4R,5R,6R,7R,17R)-4-(chloromethyl)-4,7-dihydroxy-5,6,7-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
4.2 InChl
InChI=1S/C18H26ClNO6/c1-10-11(2)18(24,9-19)16(22)26-13-5-7-20-6-4-12(14(13)20)8-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1
4.3 InChlKey
PQVSFJDPIWTHNX-FQPKLTCISA-N
4.4 Canonical SMILES
CC1C(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(CCl)O)C
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)(CCl)O)C
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
