3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
7.7317 0.5070 -1.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7574 -0.5572 0.6152 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1351 0.8001 0.2320 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2559 -0.2259 0.4106 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0682 -0.3429 -0.4119 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2101 -1.6097 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3686 0.8061 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9936 1.8115 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4048 1.1979 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6305 -0.4624 -0.1053 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3210 -1.7045 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2534 -1.2134 0.9994 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4620 -0.9713 2.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2498 0.8925 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3165 -1.0321 -1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0697 1.8165 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9127 -1.4039 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7195 -0.8135 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4977 1.9093 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7502 1.0349 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8413 -0.9557 -1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9961 -2.6152 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3096 0.4777 -1.1318 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1149 -0.7570 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5658 -0.4191 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1429 0.7967 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6275 0.9242 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4289 2.1094 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3468 0.9845 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 -0.1520 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9657 -0.0626 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4917 -1.3579 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5844 -2.6145 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9854 2.7971 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6481 1.9410 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8064 1.1921 2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0838 1.7958 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5564 -2.1855 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6744 -2.3886 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1449 -1.2617 2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6055 -0.9218 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9678 -0.3251 2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7826 -1.9974 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9706 -0.4773 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0170 -2.0755 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5792 2.6625 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9620 -1.3808 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3119 -1.1259 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6968 -2.4491 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9251 0.1569 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3769 -1.5291 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9502 2.8540 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0598 2.0837 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2166 0.5211 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2560 -1.6206 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2415 -1.3244 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8040 -2.6079 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1823 -3.1196 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8708 -3.2572 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0019 1.1151 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9290 -1.7219 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5014 -0.0277 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0729 0.1540 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2085 -1.2918 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1192 -0.0479 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0936 1.4367 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8271 1.5021 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8381 2.6648 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3565 1.9907 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5532 2.7160 -1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 63 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 29 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 24 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
20 23 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 23 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
24 25 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 2 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9-10,19,21,23-25,28H,6,8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1
4.3 InChlKey
RUSSPKPUXDSHNC-DDPQNLDTSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)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
