3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
1.4974 -1.4215 0.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4162 1.5057 0.8506 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3975 -0.6224 -0.7437 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4094 -1.2801 0.1084 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4307 -0.5517 0.8511 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7839 -0.6066 0.6535 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6180 -0.5681 -0.0207 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7780 0.4454 0.0743 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2405 0.8537 -0.0836 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2026 0.3959 0.7667 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7560 -1.0678 0.6965 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1306 1.8443 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2077 1.8689 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3930 0.6959 -1.1293 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3881 -2.0238 0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6488 -1.0278 -1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7667 -2.0858 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9041 -0.3958 -2.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2251 1.3587 0.0675 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1602 -1.4871 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 1.3594 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1026 0.8304 2.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6225 0.9212 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1352 -0.5178 -1.3976 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7460 0.3249 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6746 1.3797 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1453 -0.9344 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8918 1.1031 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3134 -0.2965 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6208 -0.3657 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9277 0.1966 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6671 -1.1214 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9905 2.1922 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7793 2.5757 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0145 1.6827 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6226 2.8842 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5069 1.6257 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7250 -2.7174 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4532 -2.3954 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2306 -0.6983 -2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7061 -2.1190 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1687 -3.1008 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6633 -1.9215 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6366 -1.1529 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6126 0.0807 -3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8066 2.3676 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2780 -1.5786 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6215 -2.4821 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5031 0.7088 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1815 2.3603 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9322 1.4267 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3214 0.3004 2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8940 1.9022 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0412 0.6417 2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7626 1.0225 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4077 1.5899 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2908 -0.8160 -2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3947 -1.2204 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9880 2.1505 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3746 2.4107 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5904 -1.8434 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0074 -0.0053 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5962 1.8915 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 58 1 0 0 0 0
2 19 1 0 0 0 0
2 59 1 0 0 0 0
3 24 1 0 0 0 0
3 62 1 0 0 0 0
4 27 1 0 0 0 0
4 29 1 0 0 0 0
5 29 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 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
23 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
28 29 1 0 0 0 0
28 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
4.2 InChl
InChI=1S/C24H34O5/c1-22-9-7-18-19(5-4-15-11-16(25)12-20(26)23(15,18)2)24(22,28)10-8-17(22)14-3-6-21(27)29-13-14/h3,6,13,15-20,25-26,28H,4-5,7-12H2,1-2H3/t15-,16-,17-,18+,19-,20-,22-,23+,24+/m1/s1
4.3 InChlKey
IMWIOPJWKFUVSV-YXVUHCRDSA-N
4.4 Canonical SMILES
CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5C3(C(CC(C5)O)O)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@H]5[C@@]3([C@@H](C[C@@H](C5)O)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
