3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
-2.8747 -0.2005 -2.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9146 2.2708 2.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2572 2.9241 0.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2043 -0.6624 2.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1514 -2.9222 0.8181 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4515 1.5527 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3183 -2.6772 1.3198 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1651 0.8107 -1.1302 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6285 1.5057 0.0351 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5723 1.4770 -1.2422 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3942 1.4887 0.1046 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0411 0.9058 -0.1709 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7955 1.0629 -2.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0582 1.1787 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2172 0.9673 -1.7116 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1842 0.1416 0.3608 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4827 1.7239 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4353 0.9874 -2.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 -0.7402 -1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7220 3.0649 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1948 1.5761 0.5704 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6474 -0.6133 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3584 2.7071 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3872 0.3362 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3252 -0.1735 -2.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4336 -1.9277 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0809 -0.9739 1.6595 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5658 -1.6868 0.3968 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9527 1.6066 2.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5352 0.9154 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0846 -2.5087 -1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4378 -3.0047 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6913 -0.5386 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8347 -1.1805 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1381 -2.6413 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4584 -3.3324 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0452 -3.4197 1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 2.5210 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0219 -0.1406 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6462 0.3568 -3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6390 2.0694 -2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0939 0.1060 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4322 1.6477 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8012 1.8175 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5045 -0.5289 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0735 1.8076 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7929 0.7298 -3.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7592 -1.1690 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8310 -1.0612 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6854 -1.2535 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2231 3.4159 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1848 3.5179 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2674 3.5320 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8806 2.9058 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1167 2.5676 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8076 3.6270 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1311 1.0072 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0728 0.8192 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6652 -0.7025 -3.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4262 -1.6190 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3725 -1.1033 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3329 -0.9791 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9051 1.7676 2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3247 2.4426 2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5536 0.6603 2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7667 -1.7861 -2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3342 -2.8003 -2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6688 -3.4091 -1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9832 -2.7448 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9283 -3.9766 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 -3.1465 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7361 2.9534 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8134 -0.1053 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8624 -2.7094 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8581 -1.0428 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6478 -0.6245 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3037 -2.8489 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5986 -3.3222 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7566 -4.3749 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1095 -3.4545 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8449 -2.9793 2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3640 -4.4515 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5704 -3.6081 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 62 1 0 0 0 0
2 17 2 0 0 0 0
3 21 1 0 0 0 0
3 72 1 0 0 0 0
4 27 1 0 0 0 0
4 73 1 0 0 0 0
5 28 1 0 0 0 0
5 74 1 0 0 0 0
6 30 2 0 0 0 0
7 35 1 0 0 0 0
7 83 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 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
16 22 1 0 0 0 0
16 24 1 0 0 0 0
16 45 1 0 0 0 0
18 25 1 0 0 0 0
18 46 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
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 28 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
27 28 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 33 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 34 2 0 0 0 0
33 75 1 0 0 0 0
34 35 1 0 0 0 0
34 76 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,8S,9R,10R,13R,14S,16R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
4.2 InChl
InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23?,24-,27+,28-,29+,30+/m1/s1
4.3 InChlKey
AOHIGMQGPFTKQX-QJDOENQJSA-N
4.4 Canonical SMILES
C[C@@]12C[C@H](C([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O
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
