3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 89 0 1 0 0 0 0 0999 V2000
-2.8490 -1.2195 -1.3314 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6981 -2.5932 -1.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4225 0.3817 -0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6634 2.6135 0.4724 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6312 -0.4340 0.6879 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1850 -1.0686 0.2665 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3970 0.0001 -0.6367 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7848 0.6397 -0.4552 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6447 0.1017 -0.4055 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5459 -0.5610 0.1280 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1687 -0.2214 -0.7273 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5163 -1.4282 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8273 -0.7280 0.6159 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5993 -1.6236 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0071 -1.0333 1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1020 1.9540 0.2696 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0754 -1.9413 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4962 0.7167 -1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0620 -0.3267 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3982 -0.8691 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1568 0.7633 -1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4118 0.7955 1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3644 -2.2768 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1023 -1.5906 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8947 1.1004 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6470 2.2095 0.2889 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4761 1.0591 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2930 -1.2061 -1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0116 0.4787 0.1202 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4155 0.9880 -1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3968 3.1562 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9121 -2.0547 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9082 -1.1198 2.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1169 2.5255 1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1270 1.5316 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5853 1.2809 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1570 0.8027 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7303 0.8943 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1617 -1.5133 2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4486 -2.4409 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6430 0.0823 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5891 -0.9190 2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1126 -2.5324 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5804 -1.9055 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1722 -0.2514 2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7690 1.9037 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5162 -2.2380 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1689 -2.8163 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9648 1.2104 -2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6003 -1.0811 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4265 -0.4396 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 1.3322 -2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6037 0.6445 2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2817 0.9997 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1785 1.7102 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5823 -1.9702 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5193 -2.9125 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1575 -2.9555 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6385 1.8944 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5497 1.4454 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8743 3.1007 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3774 1.0870 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5432 1.2139 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4836 -1.0728 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2951 -2.2507 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2105 -1.0628 -2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7956 1.2223 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7383 0.3578 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8266 1.9784 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3098 3.0691 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6744 4.0826 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6700 3.2629 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7905 -1.8994 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4074 -2.9884 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9841 -2.2180 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0008 -1.0490 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4985 -0.3824 2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6421 -2.1178 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9442 1.6835 2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5839 3.3956 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1871 2.7574 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9480 0.5183 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1451 2.2044 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7429 0.9669 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 24 1 0 0 0 0
2 24 2 0 0 0 0
3 29 1 0 0 0 0
3 35 1 0 0 0 0
4 35 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 38 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 26 1 0 0 0 0
16 31 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 21 2 0 0 0 0
18 49 1 0 0 0 0
19 27 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 29 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
25 30 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 27 1 0 0 0 0
26 34 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 36 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4S,5R,8R,10S,13S,14R,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl] acetate
4.2 InChl
InChI=1S/C32H48O4/c1-19-9-15-31-18-17-30(8)29(7)14-10-22-27(4,5)24(35-21(3)33)12-13-28(22,6)23(29)11-16-32(30,36-26(31)34)25(31)20(19)2/h11,16,19-20,22-25H,9-10,12-15,17-18H2,1-8H3/t19-,20+,22+,23-,24+,25-,28+,29-,30+,31+,32+/m1/s1
4.3 InChlKey
NCXOPROPMCEOMN-NOAGMNDJSA-N
4.4 Canonical SMILES
CC1CCC23CCC4(C5(CCC6C(C(CCC6(C5C=CC4(C2C1C)OC3=O)C)OC(=O)C)(C)C)C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@@H]6[C@@]([C@H]5C=C[C@@]4([C@@H]2[C@H]1C)OC3=O)(CC[C@@H](C6(C)C)OC(=O)C)C)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
