3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 88 0 1 0 0 0 0 0999 V2000
0.2719 0.2755 -3.5464 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.8042 -3.7322 0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6499 -1.4379 -0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6567 1.9261 -1.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5787 1.0446 0.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4959 -0.0481 -0.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9215 -0.2193 2.6584 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8239 -1.8796 -2.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0105 2.6484 -1.3553 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1433 1.4845 0.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 -1.6980 0.9516 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9746 -1.2732 0.9249 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1677 0.1998 0.4946 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6343 -3.2066 1.1036 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5148 0.5234 -0.8614 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2368 -1.2691 -0.3596 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9919 0.1961 -0.7512 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6682 0.4842 0.7010 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7624 -3.7591 1.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7884 -1.2601 2.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9237 -0.3097 1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6035 -3.9904 0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1320 -0.1873 -2.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6004 -1.8092 3.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3237 -1.7432 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4964 -2.7621 3.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0447 2.2402 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7283 0.5442 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8092 -1.8617 -1.0706 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4942 -0.1129 -1.5955 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5921 2.9675 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6233 -0.8202 -1.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2578 -3.2775 -1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7985 0.8866 -2.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7827 -0.7022 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6095 4.3053 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2139 0.6095 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5363 1.4906 -3.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1309 5.0568 2.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0368 5.1805 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 5.2959 3.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0250 -1.2017 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5204 -1.8740 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6621 0.8353 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8656 -1.9196 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5290 0.3837 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8208 1.5557 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6480 -4.7258 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4353 -3.0871 2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8771 -3.9538 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4198 -5.0515 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4898 -3.7308 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1171 -1.2766 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 0.1330 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2137 2.1238 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3114 -1.6132 4.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4872 -2.3395 3.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5044 -2.8782 4.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6545 -3.7768 3.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9723 -1.7069 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8897 -0.9335 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9697 2.3466 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6883 -0.9451 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5077 -0.9776 -2.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1315 -3.4862 -2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6702 -4.0195 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3128 -3.4254 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4277 1.7013 -2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3664 0.3855 -3.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4355 0.0772 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3390 -1.2396 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5642 -1.4065 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2696 0.7973 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8810 1.3168 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1952 0.8188 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 0.7110 -3.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8020 2.1831 -4.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9572 2.0500 -2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 6.0082 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9411 4.4788 2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7874 5.3676 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1354 4.7581 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7313 6.1518 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4688 5.8256 4.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2332 5.9025 2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6276 4.3507 3.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 25 1 0 0 0 0
4 15 1 0 0 0 0
4 55 1 0 0 0 0
5 17 1 0 0 0 0
5 27 1 0 0 0 0
6 18 1 0 0 0 0
6 28 1 0 0 0 0
7 21 2 0 0 0 0
8 25 2 0 0 0 0
9 27 2 0 0 0 0
10 28 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 44 1 0 0 0 0
14 19 1 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 24 2 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 26 1 0 0 0 0
24 56 1 0 0 0 0
25 29 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 31 1 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
29 60 1 0 0 0 0
30 34 1 0 0 0 0
30 35 1 0 0 0 0
30 61 1 0 0 0 0
31 36 2 0 0 0 0
31 62 1 0 0 0 0
32 37 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 38 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
36 39 1 0 0 0 0
36 40 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
39 41 1 0 0 0 0
39 79 1 0 0 0 0
39 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
40 83 1 0 0 0 0
41 84 1 0 0 0 0
41 85 1 0 0 0 0
41 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1E,3S,3aS,4S,5R,6R,7S,7aR)-4-(chloromethyl)-1-ethylidene-4-hydroxy-3,6-bis(2-methylbutanoyloxy)-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate
4.2 InChl
InChI=1S/C31H45ClO9/c1-9-16(5)13-20(33)39-27-26(41-29(36)18(7)11-3)22(30(8)15-38-30)21-19(12-4)24(34)25(23(21)31(27,37)14-32)40-28(35)17(6)10-2/h12-13,17-18,21-23,25-27,37H,9-11,14-15H2,1-8H3/b16-13+,19-12+/t17?,18?,21-,22-,23-,25-,26+,27+,30+,31-/m0/s1
4.3 InChlKey
IUPCAKPGHKSLTM-IDZHRBHZSA-N
4.4 Canonical SMILES
CCC(C)C(=O)O[C@@H]1[C@H]([C@H]\2[C@@H]([C@@H](C(=O)/C2=C/C)OC(=O)C(C)CC)[C@]([C@@H]1OC(=O)/C=C(\C)/CC)(CCl)O)[C@]3(CO3)C
4.5 lsomeric SMILES
-
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
