3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
-1.5840 -2.3921 0.3673 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0501 3.4700 0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2072 -0.5535 -0.9841 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0326 -2.5770 0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3437 3.3591 -0.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9406 -3.7902 -1.3557 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3813 0.8394 -2.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7639 1.3666 -0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3810 0.0250 0.4987 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6005 1.2096 -0.1785 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0202 -0.4363 0.2395 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8706 0.4212 0.2861 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7770 0.8803 -0.1757 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8899 1.0197 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4842 -0.2056 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -1.2614 -0.1925 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3480 0.8421 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8876 1.9223 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4389 2.3447 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5894 -1.5705 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1877 2.0717 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5758 -1.4361 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9261 -0.3433 1.0799 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7929 -0.3789 -1.0580 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0999 -0.0901 2.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7602 2.2392 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7928 1.3683 -1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1135 -1.6775 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1959 -0.8304 1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0072 0.8355 1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8874 2.1127 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3246 0.2376 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8425 -1.8369 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7010 0.2273 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2677 -3.6009 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0459 0.8741 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3779 -4.6859 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0771 0.2928 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5005 1.0338 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1685 -1.2340 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5316 2.4871 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1663 2.1152 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2237 -2.5526 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2518 -1.4221 -1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2183 1.9729 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7077 2.9995 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7642 -0.2235 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5528 -0.1859 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4256 0.7972 2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0395 -0.2197 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6131 -0.9497 2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8397 1.4733 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3661 0.5346 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2944 2.2796 -2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4210 -2.4760 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4735 -2.0050 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8874 -0.0334 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2176 -1.1076 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 -1.7074 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0761 1.0731 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5617 1.5834 1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9518 -0.1348 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7396 3.0169 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9643 2.0378 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3942 2.2629 -1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3930 1.2608 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0737 -0.3332 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 -2.2691 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6228 -2.0465 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2852 -2.3778 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4424 -1.3005 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7464 -0.8005 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9899 0.8000 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4268 -4.8404 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7940 -4.4210 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9736 -5.6156 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2546 1.2543 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 35 1 0 0 0 0
2 19 2 0 0 0 0
3 24 1 0 0 0 0
3 71 1 0 0 0 0
4 22 2 0 0 0 0
5 26 2 0 0 0 0
6 35 2 0 0 0 0
7 36 1 0 0 0 0
7 77 1 0 0 0 0
8 36 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 29 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
13 39 1 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 22 1 0 0 0 0
16 22 1 0 0 0 0
16 40 1 0 0 0 0
17 24 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
20 28 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 26 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 47 1 0 0 0 0
24 28 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 34 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 36 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 37 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C29H40O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18-19,25,32H,8-13H2,1-7H3,(H,34,35)/t14-,16-,18+,19+,25-,27+,28+,29+/m1/s1
4.3 InChlKey
ASPCIAWQVXVATP-VWXYMJEFSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)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
