3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
102108 0 1 0 0 0 0 0999 V2000
6.6483 -0.4127 1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3557 -0.4766 0.2160 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8746 0.6123 -0.5297 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1155 -1.8230 -0.6224 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2739 -1.0717 0.9871 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0820 -1.1248 2.8148 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8511 -0.2032 2.7558 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6225 0.7605 0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4107 -0.4563 -0.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4426 2.7040 1.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9007 2.8027 -0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0206 0.1550 -0.7967 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2517 -3.0051 -1.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6889 -0.2000 0.1964 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3385 0.2040 0.8557 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2734 0.6926 -0.1701 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2512 0.8701 -0.7796 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9110 1.1009 0.5149 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3934 -0.0796 1.3990 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8672 1.7960 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1470 1.3392 -1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3346 0.0795 -1.5809 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7796 -0.9201 1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6396 -1.4776 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4529 -0.5501 2.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7560 -1.3423 -1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8046 1.4541 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 -1.2759 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8334 2.1045 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0861 2.3650 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3254 0.2657 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1696 -0.8730 -0.4695 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7045 0.0286 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7495 1.0113 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1523 -0.8507 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2131 -1.5903 0.4601 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5406 -0.4849 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9969 -1.3814 1.7549 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9914 -0.2297 1.6150 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0046 -0.7266 -0.8663 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8613 -0.4278 0.3712 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8569 -1.1035 -2.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0229 0.5052 0.2725 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7599 1.8256 0.0480 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2731 1.6154 -0.0073 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8015 -0.7759 -0.6394 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6384 0.4676 -0.9488 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0643 -1.8968 -1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5694 1.0386 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0579 -0.1526 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5372 0.2818 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1542 2.0773 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0690 2.7024 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8831 0.5387 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5284 2.1602 -2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4495 0.4981 -2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6539 -1.8410 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4922 -1.1563 2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6835 -1.5917 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7967 -2.3836 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0762 -1.4131 2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6288 0.2355 3.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4886 -2.1520 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3110 -1.4612 -2.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1327 2.2548 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0647 1.8664 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4724 -2.0269 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7100 -1.7599 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0680 2.6324 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2448 2.8187 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6257 1.8492 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1661 2.5820 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3045 3.2505 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8871 2.2646 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1302 -0.0865 -2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4916 0.6052 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3881 -1.7243 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4351 -1.2455 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4856 2.0385 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0249 0.9590 -2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6560 -1.6931 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6195 -2.5042 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5465 -2.2967 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4782 0.7386 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4178 0.1584 -1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5097 -1.2956 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4784 -1.8849 2.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2122 -1.3794 -2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4927 -0.2746 -2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4778 -1.9802 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3063 -1.0604 2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2287 0.1187 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4056 2.3108 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6816 1.4433 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0223 -1.1601 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4865 0.7815 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7478 2.2900 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1121 -2.2115 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7936 -1.5849 -2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5445 2.9923 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1632 -0.1380 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4286 -3.7027 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 78 1 0 0 0 0
2 32 1 0 0 0 0
2 36 1 0 0 0 0
3 34 1 0 0 0 0
3 37 1 0 0 0 0
4 36 1 0 0 0 0
4 40 1 0 0 0 0
5 37 2 0 0 0 0
6 38 1 0 0 0 0
6 87 1 0 0 0 0
7 39 1 0 0 0 0
7 91 1 0 0 0 0
8 41 1 0 0 0 0
8 43 1 0 0 0 0
9 43 1 0 0 0 0
9 46 1 0 0 0 0
10 44 1 0 0 0 0
10 97 1 0 0 0 0
11 45 1 0 0 0 0
11100 1 0 0 0 0
12 47 1 0 0 0 0
12101 1 0 0 0 0
13 48 1 0 0 0 0
13102 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 50 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
18 30 1 0 0 0 0
19 25 1 0 0 0 0
19 28 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
20 53 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 33 1 0 0 0 0
22 56 1 0 0 0 0
23 25 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 31 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 32 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 32 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
35 37 1 0 0 0 0
35 81 1 0 0 0 0
36 38 1 0 0 0 0
36 82 1 0 0 0 0
38 39 1 0 0 0 0
38 83 1 0 0 0 0
39 41 1 0 0 0 0
39 84 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
40 85 1 0 0 0 0
41 86 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
42 90 1 0 0 0 0
43 44 1 0 0 0 0
43 92 1 0 0 0 0
44 45 1 0 0 0 0
44 93 1 0 0 0 0
45 47 1 0 0 0 0
45 94 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
46 95 1 0 0 0 0
47 96 1 0 0 0 0
48 98 1 0 0 0 0
48 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,22+,23+,25+,26-,27-,28+,29-,30?,31?,32-,33-,34+,35-/m0/s1
4.3 InChlKey
OQZGLOBKVNEEPK-HYYJYYHTSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)O)OC7C(C(C(C(O7)CO)O)O)O
4.5 lsomeric SMILES
C[C@H]1C([C@H]([C@@H](C(O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)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
