3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
2.8944 -0.2838 2.3070 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4908 1.9755 -0.5949 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8386 -1.3855 -0.5793 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5480 1.0351 -0.0832 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1690 0.2091 1.0044 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6916 0.3812 0.9902 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2481 -0.0224 -0.4062 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0121 0.6699 0.2598 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0615 0.5229 -1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5966 0.5418 2.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8151 0.1754 -0.4840 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4671 0.6352 -1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0495 0.7425 1.8064 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3457 -0.4731 2.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0932 1.5212 -0.3947 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3087 2.5614 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4960 -0.3573 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3460 -0.6142 -1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8193 -0.6511 1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1871 1.6703 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9934 -0.5566 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5311 1.1158 0.0169 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8672 -0.7448 -1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4174 -1.3607 -0.4932 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9291 1.4695 -1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8664 -0.3339 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3022 -0.7122 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6708 -2.1655 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5415 -2.3801 -1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8056 -3.1854 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0250 -0.8589 0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9398 1.4287 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0578 -1.1039 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1665 -0.3762 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3498 -0.5270 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4766 1.0765 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2153 1.4690 2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5034 -0.2535 3.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7271 1.6941 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7607 0.1679 -2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4325 1.7040 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1636 -0.0046 3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8888 -1.4699 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9801 2.5729 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 2.9853 0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7535 2.8207 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7647 3.1015 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9218 -1.6276 -1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0085 -0.1414 -2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3544 -1.0458 2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8595 2.0741 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7402 2.2817 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2685 1.8371 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3644 -1.0629 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4957 0.4190 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6579 1.2380 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3326 0.2318 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1540 -1.3661 -2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0696 -2.3974 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7094 0.4616 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8445 1.7943 -2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1659 2.1691 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8676 -0.2355 3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7624 -0.4424 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1697 -1.0257 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2778 2.8866 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0152 -0.0412 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4315 -0.5647 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1747 -1.7842 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7175 -2.3251 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4996 -2.3899 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0799 -1.6063 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9755 -3.3471 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8241 -2.9996 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1861 -4.1987 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7634 -3.1700 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 63 1 0 0 0 0
2 22 1 0 0 0 0
2 66 1 0 0 0 0
3 24 1 0 0 0 0
3 69 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 20 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
14 19 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 22 1 0 0 0 0
15 25 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
16 47 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 26 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 27 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8S,9S,10R,13S,14S,16R,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
4.2 InChl
InChI=1S/C27H46O3/c1-16(2)6-9-23(29)17(3)25-24(30)15-22-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h7,16-17,19-25,28-30H,6,8-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24-,25+,26+,27+/m1/s1
4.3 InChlKey
IIGMATMTMWUMJV-ZHWCLGAASA-N
4.4 Canonical SMILES
C[C@@H]([C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)[C@@H](CCC(C)C)O
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
