3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
7.4138 -0.0657 1.3080 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6269 -3.0696 -1.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1491 0.9948 1.4595 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8244 -0.0399 0.9531 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0774 2.6252 0.5816 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5366 -0.6661 -0.6952 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3982 0.9398 0.4260 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8653 0.6570 0.0993 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3152 0.1496 -0.5721 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0231 -0.6372 -1.0397 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4082 -0.7325 -1.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6842 0.1352 -1.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8469 0.4299 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8499 0.5138 1.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8078 -0.5734 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8462 -1.9295 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 0.9031 1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5471 2.4870 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5804 -1.9070 -1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3361 0.7735 2.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2770 0.3055 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4689 0.5761 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3366 0.3307 1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8463 -1.4147 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6115 -0.6698 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3059 1.7821 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7951 -2.2207 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8466 -1.6650 1.4148 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2701 -1.3468 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7320 -3.1061 1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4764 0.0994 0.4025 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9191 0.3409 -0.0893 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2637 1.7772 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7304 1.9067 -0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3462 2.3166 -1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6214 1.4585 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2751 -0.8970 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8388 -0.4536 -2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7058 -1.7741 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3655 -0.2629 -2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4402 1.1537 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6513 -0.5525 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2801 1.0434 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2584 -1.9644 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6485 -2.8582 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 -2.0010 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 1.6028 2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7617 2.9988 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4819 2.8706 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4694 2.8273 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0923 -2.7650 -1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8830 -1.7313 -2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6193 0.2570 3.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5263 1.8384 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 0.5360 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2951 1.5427 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0300 0.5913 -2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9738 0.5360 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6961 -0.5864 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3251 -1.6731 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4320 -0.6038 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7830 2.0360 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1847 2.6027 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3790 1.7657 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6469 -1.0163 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9540 -1.5363 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5603 -2.0452 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 -3.8457 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7049 -3.3375 2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3746 -3.2410 2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7965 0.3075 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1099 -0.3460 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1817 1.0221 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5677 0.4399 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4127 1.6372 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9694 2.9437 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9525 1.2713 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3081 2.3851 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6367 3.3344 -1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3824 1.6826 -2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7552 2.3998 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 27 2 0 0 0 0
3 31 1 0 0 0 0
3 73 1 0 0 0 0
4 32 1 0 0 0 0
4 74 1 0 0 0 0
5 33 1 0 0 0 0
5 81 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 17 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 21 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 23 1 0 0 0 0
15 24 2 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 23 2 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 27 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 65 1 0 0 0 0
29 31 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 32 1 0 0 0 0
31 71 1 0 0 0 0
32 33 1 0 0 0 0
32 72 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 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
4. 国际命名与标识
4.1 IUPAC Name
(5R,8S,9S,10S,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,5,6,7,9,15-hexahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
4.2 InChl
InChI=1S/C30H46O5/c1-17(15-19(31)25(34)27(4,5)35)24-18-9-10-22-28(6)13-12-23(33)26(2,3)21(28)11-14-29(22,7)30(18,8)16-20(24)32/h9-10,17,19,21-22,25,31,34-35H,11-16H2,1-8H3/t17-,19+,21+,22+,25-,28+,29+,30+/m1/s1
4.3 InChlKey
PGQUPZCFLHXEHV-UKRPUCOJSA-N
4.4 Canonical SMILES
CC(CC(C(C(C)(C)O)O)O)C1=C2C=CC3C4(CCC(=O)C(C4CCC3(C2(CC1=O)C)C)(C)C)C
4.5 lsomeric SMILES
C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)C1=C2C=C[C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1=O)C)C)(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
