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
-0.0598 -0.8604 1.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6818 2.3956 0.9914 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6663 2.1789 -1.6743 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7933 -3.0968 -1.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2556 1.2195 -1.8200 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5120 2.2353 2.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0166 -1.4089 0.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 0.5978 -0.6594 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2881 0.4542 0.7286 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8885 0.4059 -0.2752 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4881 -0.2303 -0.4256 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9932 0.1851 -0.6707 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1582 -0.4851 -1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 0.6339 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5763 1.3806 1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0184 1.1449 1.0871 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6824 -0.3556 -1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 0.8013 -1.3370 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7000 0.4416 0.6890 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1683 1.9955 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7784 -0.9218 -1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4553 1.4290 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9296 -0.8373 1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0983 1.4804 -1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9349 1.4505 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0011 -2.1931 -0.6086 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3665 0.7375 -0.8079 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6937 -1.8953 0.7224 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6978 -0.0204 -2.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8377 -0.6663 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0921 -0.6765 0.5278 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8637 -2.0299 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7357 -0.2978 1.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0426 -3.2306 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1799 -1.9615 1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0163 -0.6643 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4787 -1.2391 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0756 -1.4860 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2494 -0.4373 -2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5168 1.1295 2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2926 2.4344 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5803 0.5201 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8712 0.5037 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0389 -1.2319 -2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6808 0.8956 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6320 2.8168 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4757 2.0276 -2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8974 2.2503 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2815 -1.1784 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7588 -0.5308 -1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9522 2.0258 2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9743 -1.2535 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4927 -0.5752 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4541 2.2797 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1257 1.8639 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8331 1.3021 -2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4827 -0.8922 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0467 -2.6939 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5044 1.4314 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7940 -2.8190 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5973 0.0129 -3.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5080 -1.0778 -2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9234 0.4026 -3.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6961 2.7879 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9503 2.7345 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0670 -1.2377 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0425 -1.2039 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7880 0.0867 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3107 -3.2846 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1406 1.3094 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4317 -1.2594 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1290 -2.2162 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0414 -1.0139 2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2534 0.6843 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6216 -0.2271 2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6126 -4.1574 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1173 -3.3361 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7824 -3.1521 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0176 -1.9345 2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7628 -1.0801 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7925 -2.8449 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 57 1 0 0 0 0
2 16 1 0 0 0 0
2 64 1 0 0 0 0
3 18 1 0 0 0 0
3 65 1 0 0 0 0
4 26 1 0 0 0 0
4 69 1 0 0 0 0
5 27 1 0 0 0 0
5 70 1 0 0 0 0
6 25 2 0 0 0 0
7 28 1 0 0 0 0
7 71 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 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 18 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 22 2 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 27 1 0 0 0 0
18 29 1 0 0 0 0
19 23 1 0 0 0 0
19 25 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 26 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
23 28 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
26 28 1 0 0 0 0
26 58 1 0 0 0 0
27 30 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 31 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 68 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
32 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,5R,9R,10R,13R,14S,16S,17R)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,14,16-tetrahydroxy-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/C28H46O7/c1-14(2)15(3)9-23(33)27(6,34)24-22(32)13-28(35)17-10-19(29)18-11-20(30)21(31)12-25(18,4)16(17)7-8-26(24,28)5/h10,14-16,18,20-24,30-35H,7-9,11-13H2,1-6H3/t15-,16+,18+,20-,21+,22+,23-,24+,25-,26-,27+,28-/m1/s1
4.3 InChlKey
RVRAYMBCPTYQKZ-CBNZLNCCSA-N
4.4 Canonical SMILES
C[C@H](C[C@H]([C@@](C)([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)O)C(C)C
4.5 lsomeric SMILES
-
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
