3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-3.5756 0.7573 -1.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3524 -0.5951 0.9762 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2221 -0.1795 -1.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1316 -0.2843 0.2220 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5002 0.0650 -0.3276 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2746 0.9401 -0.2114 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5641 1.5611 -0.3924 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1218 0.9137 0.4044 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2189 2.1350 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8487 -0.3736 -0.1062 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4739 -1.5268 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0080 -1.6603 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3237 -0.4938 0.4387 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2866 -0.4395 1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9303 2.1592 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7052 -0.7314 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0632 0.8311 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3373 2.0947 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0371 -1.6432 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3575 -0.8074 1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1107 -1.7206 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5503 -1.6290 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3043 0.9187 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1054 -0.2914 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1253 0.8843 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4407 2.1134 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0410 0.8933 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2311 2.4646 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9507 2.9827 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9347 -0.2516 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4990 -1.4780 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0286 -2.4320 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0008 -1.9604 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4394 -2.4913 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8951 -1.3191 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3330 -0.5705 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7823 0.4271 2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4325 3.0605 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9856 2.2587 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 2.1414 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8885 2.9883 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8019 -1.5670 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6647 -2.6203 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9858 -1.8153 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3773 -0.7544 2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7535 -0.1058 2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7169 -1.2153 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2274 -2.1615 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6932 -2.5251 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9818 -2.3992 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8608 -1.8375 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7910 1.8748 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 16 2 0 0 0 0
3 24 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 23 2 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,4R,6S,7S,10S,11R)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one
4.2 InChl
InChI=1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1
4.3 InChlKey
LHNVKVKZPHUYQO-SRWWVFQWSA-N
4.4 Canonical SMILES
CC(=O)C12C(O1)CC3C2(CCC4C3CCC5=CC(=O)CCC45C)C
4.5 lsomeric SMILES
CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)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
