3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
1.5321 -1.1192 -1.3318 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1229 0.8935 -0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3138 -3.1726 -0.9323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0661 2.7556 0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5919 3.2900 0.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6217 -0.1437 0.7137 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4092 2.5235 1.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7171 -4.9308 -0.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3662 3.3847 -2.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3645 1.3357 0.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1802 -1.3986 0.7037 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6191 -1.0098 0.1136 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9078 -0.4941 -0.0359 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8057 -1.9860 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6312 1.0332 0.2022 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8871 0.5042 0.3611 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0965 -2.9216 0.4567 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7981 1.4130 -0.2400 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3807 -3.4686 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0315 -3.8312 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7567 1.9484 -0.4095 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0492 -1.1576 2.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3512 -0.8374 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0790 -1.8159 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2849 -1.7791 1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1013 1.4674 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3083 0.0945 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7419 1.9936 -1.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2316 2.1261 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7784 1.9206 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1503 -4.2120 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3349 3.6366 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1994 1.1022 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0483 2.2181 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2831 -4.3569 -2.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5947 4.9943 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8238 -0.6856 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6700 1.2283 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9530 0.6801 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9949 -3.1970 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8576 1.3165 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1426 -4.1397 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3443 -3.6937 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8143 -4.8723 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0981 -3.8138 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9981 -1.2149 2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 -0.1831 2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5611 -1.9081 2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6259 -1.8677 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6077 -0.8818 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8664 -1.8844 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8028 -2.6125 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5854 -0.7432 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1637 -2.4022 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5441 -2.0545 2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2391 -0.5803 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8414 2.4645 -2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5721 2.6054 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8348 0.9987 -2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5502 3.2690 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4391 3.1754 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7425 1.3808 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5111 3.1140 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8290 2.4116 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7050 -3.4425 -3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9566 -5.1888 -2.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3057 -4.5707 -3.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5330 4.9885 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7638 5.2894 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6717 5.7238 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 56 1 0 0 0 0
2 16 1 0 0 0 0
2 30 1 0 0 0 0
3 17 1 0 0 0 0
3 31 1 0 0 0 0
4 18 1 0 0 0 0
4 32 1 0 0 0 0
5 21 1 0 0 0 0
5 60 1 0 0 0 0
6 27 1 0 0 0 0
6 33 1 0 0 0 0
7 30 2 0 0 0 0
8 31 2 0 0 0 0
9 32 2 0 0 0 0
10 33 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
13 37 1 0 0 0 0
14 19 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 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
21 26 1 0 0 0 0
21 28 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 27 2 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 29 2 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 33 1 0 0 0 0
29 61 1 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,11a-hexahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
4.2 InChl
InChI=1S/C26H34O10/c1-12(27)33-18-8-9-23(4,5)26(32)22(35-14(3)29)21(34-13(2)28)20-16(24(18,26)6)10-17-15(25(20,7)31)11-19(30)36-17/h10-11,16,18,20-22,31-32H,8-9H2,1-7H3/t16-,18-,20-,21+,22-,24-,25+,26+/m0/s1
4.3 InChlKey
XKLBSFHFNUCCKY-UXYMEOMDSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC(C2(C1(C3C=C4C(=CC(=O)O4)C(C3C(C2OC(=O)C)OC(=O)C)(C)O)C)O)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3C=C4C(=CC(=O)O4)[C@@]([C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)O)C)O)(C)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
