3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 87 0 1 0 0 0 0 0999 V2000
-1.3561 -2.2396 1.8149 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3615 -1.1591 0.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 3.1878 -0.4491 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 -1.2783 1.1152 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9097 0.0511 0.9955 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3919 -2.4738 -0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4553 0.7506 -0.6130 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9240 -0.6066 0.0617 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5045 -0.7728 0.2775 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0927 0.6295 -1.0033 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3118 0.2071 -0.6460 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2987 1.0752 -1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6370 0.3423 -2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0385 -0.9463 1.3068 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8563 -0.0408 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9738 -0.5100 1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8825 0.2873 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4678 -0.9383 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6488 1.9266 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7366 1.9544 -1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8285 -2.2639 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4058 -0.4478 -2.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4564 -0.1479 1.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8457 1.1572 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3096 -0.5386 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7956 2.2149 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5920 1.2968 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3156 -1.0170 -1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8037 1.1962 1.7094 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2574 1.1321 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5631 2.4406 2.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5910 -0.1165 0.3384 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0570 -0.1123 -0.1436 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5273 -1.3448 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0068 -1.2493 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6767 -1.6461 -2.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6885 -1.3864 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2227 1.1995 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7445 0.8816 -2.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 2.1543 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2660 0.9052 -2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4756 -0.6419 -2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2372 -0.2316 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4012 0.3100 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7664 -1.3864 2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7308 -1.8297 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0175 -1.0496 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4563 2.9018 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6622 1.9809 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9873 1.8501 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 2.7970 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2237 1.8601 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6731 -2.4828 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1911 -2.9545 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8507 -2.5486 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0160 -0.1758 -3.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4904 -0.5714 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0124 -1.4363 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5666 0.9341 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8608 -0.6230 2.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3261 1.7336 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6797 1.1583 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3563 2.0326 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0604 -0.6516 -2.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8869 -2.0144 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4047 -1.1471 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8189 -2.3840 2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6485 0.3286 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9000 1.1423 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5084 2.0344 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8168 3.3697 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5173 2.5021 2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1840 2.3949 3.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9345 -0.1469 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2035 0.7747 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4227 -2.0526 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9045 0.9926 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1964 -0.3793 -1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3315 -2.1474 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6476 -1.1809 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6721 -0.7980 -2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0570 -2.5250 -2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6427 -1.8832 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6938 -3.2658 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 67 1 0 0 0 0
2 25 2 0 0 0 0
3 26 2 0 0 0 0
4 32 1 0 0 0 0
4 76 1 0 0 0 0
5 33 1 0 0 0 0
5 77 1 0 0 0 0
6 34 1 0 0 0 0
6 84 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 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
14 18 1 0 0 0 0
14 43 1 0 0 0 0
15 25 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 23 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 24 2 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 26 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 25 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 26 1 0 0 0 0
24 29 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 68 1 0 0 0 0
30 32 1 0 0 0 0
30 69 1 0 0 0 0
30 70 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 33 1 0 0 0 0
32 74 1 0 0 0 0
33 34 1 0 0 0 0
33 75 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
4.2 InChl
InChI=1S/C30H48O6/c1-16(13-19(32)25(35)27(4,5)36)23-17-14-18(31)24-28(6)11-10-22(34)26(2,3)21(28)9-12-29(24,7)30(17,8)15-20(23)33/h16,18-19,21,24-25,31-32,35-36H,9-15H2,1-8H3/t16-,18+,19+,21+,24+,25-,28+,29+,30+/m1/s1
4.3 InChlKey
CUDQRGCYJUHPER-KXVAGGRESA-N
4.4 Canonical SMILES
CC(CC(C(C(C)(C)O)O)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1=O)C)C)(C)C)C)O
4.5 lsomeric SMILES
C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1=O)C)C)(C)C)C)O
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
