3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 90 0 1 0 0 0 0 0999 V2000
-0.2462 -0.3390 1.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4038 1.5336 -2.4685 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7731 -3.4766 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6228 2.9421 1.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0212 -1.4256 1.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0608 0.5659 -2.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7752 1.8941 2.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1913 0.3839 -0.9528 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4642 0.7419 0.4057 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6755 -0.3147 -0.3621 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2156 -0.0508 -0.6771 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6876 0.3365 -0.5488 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9677 0.8779 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3704 -0.9677 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9038 0.6884 0.5373 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4201 1.8976 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8972 -0.8999 -1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8424 1.5253 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7009 0.3697 -1.6855 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9462 -1.4083 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0517 1.4625 -2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9672 -0.2419 1.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6207 1.9144 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0953 1.9364 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3698 0.7910 -1.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0079 -2.3090 0.3126 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6179 -1.6047 1.5245 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3332 1.1974 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1617 0.4620 -1.1511 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5039 -0.8660 -2.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6180 -0.7386 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0920 -0.6746 0.2051 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5264 -2.0046 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3136 0.5785 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3771 -3.2453 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7979 -2.2317 2.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6949 0.7000 1.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6155 -1.0958 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8502 -0.5829 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1201 -1.7669 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0239 -1.2821 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4003 2.0129 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1282 2.8552 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0952 -0.3193 -2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2575 -1.9142 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 2.4110 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 1.2314 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4713 -1.9611 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9674 -1.2347 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2394 1.1230 -3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 1.6904 -2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4071 2.4296 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5089 0.2731 2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9563 -0.4117 2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1009 2.7394 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8175 1.7340 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4162 1.0288 -2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0239 0.2468 -2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0036 -2.6579 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5070 -2.2472 2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9509 0.4466 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3072 2.0801 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8638 1.5062 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6031 -0.0633 2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2726 1.3944 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3940 -1.0408 -3.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 -1.7821 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7091 -0.7185 -3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8488 2.3002 -2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9566 -0.8409 0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5037 -1.6410 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3559 -3.9167 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3729 -1.0119 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7456 -0.5694 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8882 0.9602 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5984 -1.9265 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1550 1.4843 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5504 0.6251 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3292 -3.5277 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8840 -4.1022 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8284 -3.0795 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9466 -1.4068 2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1771 -3.1369 2.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7217 -2.3678 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9029 -0.1315 2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4705 0.7286 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6710 1.9334 2.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 64 1 0 0 0 0
2 19 1 0 0 0 0
2 69 1 0 0 0 0
3 26 1 0 0 0 0
3 72 1 0 0 0 0
4 24 2 0 0 0 0
5 27 1 0 0 0 0
5 73 1 0 0 0 0
6 29 1 0 0 0 0
6 75 1 0 0 0 0
7 37 1 0 0 0 0
7 87 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 21 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 25 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 39 1 0 0 0 0
13 23 2 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 22 1 0 0 0 0
15 24 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 26 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 27 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 32 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 74 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
33 76 1 0 0 0 0
34 37 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 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
37 85 1 0 0 0 0
37 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5-(2-hydroxyethyl)-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C30H50O7/c1-17(2)18(9-12-31)13-25(35)29(6,36)23-8-11-30(37)20-14-24(34)28(5)16-22(33)21(32)15-27(28,4)19(20)7-10-26(23,30)3/h14,17-19,21-23,25,31-33,35-37H,7-13,15-16H2,1-6H3/t18-,19+,21+,22-,23+,25-,26-,27-,28+,29-,30-/m1/s1
4.3 InChlKey
MZOFCOREBQJVSW-XZYMNIFWSA-N
4.4 Canonical SMILES
CC(C)[C@H](CCO)C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)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
