3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
-3.1023 3.2254 -0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3443 -2.5070 -1.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6383 2.2932 -0.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3599 2.7246 -0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0245 0.3288 -0.0945 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0009 1.3916 0.4946 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3155 1.1076 0.1466 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6912 -0.5487 0.1838 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1761 -0.8569 0.6358 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5649 2.7691 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9858 2.4432 -0.4868 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4185 0.9594 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8821 -0.9933 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5950 -1.4073 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1031 -0.0888 -0.3791 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6969 0.9253 -0.4331 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8580 0.0333 -1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0085 1.5295 2.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6260 -0.4817 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 -2.3801 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3939 1.8472 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7980 1.4179 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 -0.4140 2.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7575 -2.0346 -0.4379 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9234 -2.7556 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1944 2.3659 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5269 -0.1002 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3198 0.0946 -1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4156 0.0499 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8379 -0.4028 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6715 -1.3958 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1484 -2.5766 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9797 -3.5273 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8754 -3.0357 -1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4682 1.2167 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6439 -0.8652 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0114 3.1368 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5599 3.5584 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9776 2.4202 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4076 -1.7959 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3790 -0.9316 1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7682 -1.4387 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6963 -2.4495 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7507 -0.3771 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6788 0.7231 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5293 0.9075 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7979 -0.3230 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1381 -0.7616 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9708 1.8687 2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2435 0.6054 2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 2.2783 2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9073 -2.9161 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0451 -2.7595 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2144 2.9166 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3629 0.6720 2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3318 -0.7628 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6181 -0.8290 2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8103 -2.3209 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3133 -2.5553 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0040 -3.8397 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9548 -1.0313 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7444 0.2512 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4768 1.1748 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7381 -0.0999 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3100 -0.3557 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4931 -0.0885 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2533 1.1186 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1815 -0.4692 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6001 -0.7448 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4361 0.5073 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4913 -3.4680 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9156 -1.1037 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9662 -3.6608 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4875 -4.5029 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1296 -3.1590 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9297 -3.5850 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6691 -3.7091 -1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8524 -2.2157 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 26 1 0 0 0 0
2 24 1 0 0 0 0
2 71 1 0 0 0 0
3 22 2 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 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
8 36 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
12 21 2 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 44 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 24 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 25 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
27 30 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 31 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 32 2 0 0 0 0
31 72 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4S,7R,8S,9S,12R,13R,16R,18R)-16-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,19-dione
4.2 InChl
InChI=1S/C30H44O4/c1-17(2)9-8-10-18-24-22(34-26(18)33)16-30(7)20-15-21(31)25-27(3,4)23(32)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,15,18-19,22-25,32H,8,10-14,16H2,1-7H3/t18-,19+,22+,23-,24-,25+,28-,29+,30-/m1/s1
4.3 InChlKey
OWDAIHNVLSQWBW-PSHKHVOJSA-N
4.4 Canonical SMILES
CC(=CCCC1C2C(CC3(C2(CCC4C3=CC(=O)C5C4(CCC(C5(C)C)O)C)C)C)OC1=O)C
4.5 lsomeric SMILES
CC(=CCC[C@@H]1[C@@H]2[C@H](C[C@]3([C@]2(CC[C@H]4C3=CC(=O)[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)OC1=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
