3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
-0.6186 0.7955 -1.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9275 2.2893 0.7194 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2350 2.9527 0.5443 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6069 2.7044 -0.8117 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3908 0.9562 0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3588 -1.3629 -0.5067 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6257 -1.1506 0.8392 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8057 -1.7025 0.8344 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6207 -0.9902 -0.2935 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1203 -1.4740 -0.3315 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7404 -0.7710 -0.1206 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5844 -0.6128 -1.6098 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8907 -1.0660 -1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7629 -1.2893 1.0847 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6130 -1.6797 1.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4749 -1.5243 2.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9955 -1.3270 1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9362 -1.9624 2.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9743 -0.6849 -1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4948 -2.8555 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8880 -1.0483 -1.0811 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0167 0.1923 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2142 -2.9654 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1878 0.7797 -1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8322 0.9130 0.3675 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1951 -0.4350 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5429 -0.5215 -2.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1089 1.0703 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6572 3.0700 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3862 1.6134 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1226 4.4701 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3727 3.6163 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5423 -0.0683 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7663 -2.7782 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6313 0.0765 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6025 0.3125 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0004 -0.7845 -2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9384 -2.0842 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4116 -0.4210 -2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7479 -1.7785 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4628 -1.2150 2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5180 -2.7635 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4023 -0.4786 2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9417 -2.1141 2.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4965 -0.5812 1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6250 -2.2241 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9809 -3.0515 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 -1.7524 3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5413 -0.7545 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9644 -1.1564 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5294 -3.3635 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9662 -2.9611 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0989 -3.4299 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0688 -2.1271 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5478 0.2614 2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0771 0.7344 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8938 -3.1148 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2489 -3.3228 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6106 -3.6237 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8117 1.2341 -1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2405 1.3315 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8424 0.4823 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1339 1.2268 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4938 -0.9495 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0057 -0.6311 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9198 -1.2246 -3.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4577 -0.4215 -3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0729 0.4657 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3214 1.3085 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9199 1.6058 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2021 4.8896 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0830 4.4715 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7116 5.0886 -0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6142 3.1922 2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2283 3.5380 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1215 4.6726 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 63 1 0 0 0 0
2 25 1 0 0 0 0
2 29 1 0 0 0 0
3 30 1 0 0 0 0
3 32 1 0 0 0 0
4 29 2 0 0 0 0
5 30 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 24 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 26 1 0 0 0 0
21 27 1 0 0 0 0
21 54 1 0 0 0 0
22 25 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 30 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 31 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C27H44O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h16,18-24,29H,6-15H2,1-5H3/t16-,18-,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1
4.3 InChlKey
FVYCOKNQUSFTBH-RFTNVYQZSA-N
4.4 Canonical SMILES
CC(CCC(=O)OC)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OC(=O)C)C)O)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)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
