3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 92 0 1 0 0 0 0 0999 V2000
-0.8704 0.8836 -1.6078 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4699 -2.0332 0.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6971 -1.3576 0.5508 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1834 3.3121 1.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3162 -2.3980 -1.7929 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6040 1.4497 -0.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7414 2.1694 1.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0970 -0.4728 0.2750 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9657 -0.4292 -1.0095 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3184 -0.2750 -0.3274 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9947 0.3224 0.3703 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5419 0.6662 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4592 -0.0519 0.8301 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4334 -0.6295 -0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1992 -1.3687 -1.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2883 -1.1193 -1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4988 -0.6197 0.5765 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0275 0.5277 1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3224 -0.4376 -0.4028 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1927 -1.8302 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8409 -0.4317 -0.1285 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1491 1.1344 1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1879 -1.5037 -1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6509 0.7538 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4599 -1.2541 1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6584 -1.5335 -1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3692 0.1234 1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4770 2.3170 0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3249 1.8898 -0.5520 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8406 -2.4638 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4443 0.9599 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8411 1.0572 -0.7615 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0163 -3.5612 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1942 -2.9849 2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6734 2.2656 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7106 1.0532 -2.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1221 2.2417 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0493 3.6285 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4268 0.7789 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0373 1.2965 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3805 1.6438 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0046 0.6933 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3928 -1.1591 -3.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4408 -2.4216 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7939 -2.0844 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7697 -0.5703 -2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1119 -0.2994 2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3229 1.4284 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2714 -0.8590 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2976 -1.8180 2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2030 -2.6683 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2348 -2.0985 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7933 -0.7740 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5409 1.4845 2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0824 0.7869 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7777 -2.1605 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3159 0.4072 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7444 1.1283 -1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8602 -2.0918 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4778 -1.6272 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0748 -0.9726 2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 0.8661 -2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3189 0.0758 2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6672 -0.3445 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 1.1864 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5549 2.7862 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5029 2.7490 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5488 1.2621 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7578 1.6751 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4008 0.1552 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0463 -3.9332 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3340 -4.3977 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 -3.1878 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2380 -3.3122 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5415 -3.8145 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0695 -2.1982 3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6208 3.5769 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1245 1.1951 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1264 1.9068 -2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2104 0.1443 -2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6884 1.0777 -2.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5947 1.2786 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7272 3.0042 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1885 2.4219 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0434 3.7127 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6345 4.4399 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9904 3.8151 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2602 2.9213 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 62 1 0 0 0 0
2 17 1 0 0 0 0
2 30 1 0 0 0 0
3 21 1 0 0 0 0
3 30 1 0 0 0 0
4 28 1 0 0 0 0
4 77 1 0 0 0 0
5 26 2 0 0 0 0
6 29 1 0 0 0 0
6 78 1 0 0 0 0
7 35 1 0 0 0 0
7 88 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 40 1 0 0 0 0
12 18 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
13 25 1 0 0 0 0
14 23 2 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 21 1 0 0 0 0
17 27 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 31 1 0 0 0 0
21 53 1 0 0 0 0
22 28 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 26 1 0 0 0 0
23 56 1 0 0 0 0
24 29 1 0 0 0 0
24 57 1 0 0 0 0
24 58 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
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
31 32 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 35 1 0 0 0 0
32 36 1 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 37 1 0 0 0 0
35 38 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5R)-5-[(2R)-3-hydroxy-2,3-dimethylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C31H50O7/c1-17(26(2,3)35)13-25-30(8,38-27(4,5)37-25)24-10-12-31(36)19-14-21(32)20-15-22(33)23(34)16-28(20,6)18(19)9-11-29(24,31)7/h14,17-18,20,22-25,33-36H,9-13,15-16H2,1-8H3/t17-,18+,20+,22-,23+,24+,25-,28-,29-,30-,31-/m1/s1
4.3 InChlKey
PJIPVDOBTYKPCE-RTYUKWHMSA-N
4.4 Canonical SMILES
CC(CC1C(OC(O1)(C)C)(C)C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)C(C)(C)O
4.5 lsomeric SMILES
C[C@H](C[C@@H]1[C@@](OC(O1)(C)C)(C)[C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)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
