3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
98102 0 1 0 0 0 0 0999 V2000
-3.4416 0.3222 -1.9576 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9224 1.7573 -2.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4673 0.8530 -1.5367 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7876 3.2260 0.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6480 -0.0170 1.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4774 -0.3788 0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2331 0.9546 2.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9587 0.8539 -0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5729 2.0534 -1.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4117 4.0664 0.3428 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 0.4090 -0.1840 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1080 -0.9575 -0.5172 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2719 0.4956 -0.5564 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0199 -0.6452 0.2199 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5911 -0.6039 0.0608 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3195 -0.6747 0.0315 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8686 -2.0543 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0692 0.8301 0.4726 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7616 1.4492 -0.6827 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3797 -2.0315 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8591 1.8650 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 0.7871 -0.4074 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3810 1.9342 -0.3512 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2525 -1.6188 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0475 -1.3498 -2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4022 -1.6842 -0.3294 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6022 0.9532 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0400 -0.9755 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7747 -1.4951 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2290 -0.0721 1.4318 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7463 -1.2665 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9713 -3.0894 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9157 -2.1901 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2358 -1.7257 0.5658 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4308 -2.6318 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6830 -2.6977 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2362 -4.0535 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1494 0.3550 1.1836 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0641 1.4264 0.5737 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2656 2.5558 -0.0806 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4151 1.9682 1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2620 3.0975 0.9394 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7495 0.5115 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8345 -0.4511 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2408 -0.6532 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7285 -1.9291 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5384 -3.0626 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7615 0.9948 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8637 2.3811 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5534 -2.3388 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8473 -2.7936 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4097 2.6543 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6022 2.1167 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1125 1.3027 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6595 1.8607 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8355 -1.4766 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0169 -2.6485 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4962 -0.6261 -2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0351 -1.4579 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5606 -2.3171 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5565 -1.7078 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9054 1.9550 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0179 0.8489 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6868 -0.2732 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1285 -0.9943 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6878 -1.9730 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2458 -1.8538 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1480 -2.1677 1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9521 1.0290 -2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9652 0.1874 2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 -1.2340 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0017 -0.2598 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2531 2.4228 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6645 1.7910 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5581 -3.0999 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8034 -3.7965 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2681 -3.5348 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3558 3.8862 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7131 -3.2117 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9982 -2.1884 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0154 -0.6588 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0920 -1.7644 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3375 -2.2168 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8791 -3.2159 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6117 -3.2417 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7881 -1.6954 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4393 -4.5922 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0022 -4.0382 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1565 -4.6346 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7949 -0.3174 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6665 1.8606 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9215 3.3553 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7592 2.3614 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7524 1.5430 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8190 3.5850 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5223 1.5686 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2372 1.6634 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8028 4.3869 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 69 1 0 0 0 0
2 19 1 0 0 0 0
2 73 1 0 0 0 0
3 22 1 0 0 0 0
3 74 1 0 0 0 0
4 23 1 0 0 0 0
4 78 1 0 0 0 0
5 30 1 0 0 0 0
5 81 1 0 0 0 0
6 34 1 0 0 0 0
6 38 1 0 0 0 0
7 38 1 0 0 0 0
7 41 1 0 0 0 0
8 39 1 0 0 0 0
8 96 1 0 0 0 0
9 40 1 0 0 0 0
9 97 1 0 0 0 0
10 42 1 0 0 0 0
10 98 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 43 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
15 28 1 0 0 0 0
16 22 1 0 0 0 0
16 26 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 27 1 0 0 0 0
18 48 1 0 0 0 0
19 22 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
21 23 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 29 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
26 61 1 0 0 0 0
27 30 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 70 1 0 0 0 0
31 33 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 34 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 35 1 0 0 0 0
34 82 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
37 89 1 0 0 0 0
38 39 1 0 0 0 0
38 90 1 0 0 0 0
39 40 1 0 0 0 0
39 91 1 0 0 0 0
40 42 1 0 0 0 0
40 92 1 0 0 0 0
41 42 1 0 0 0 0
41 93 1 0 0 0 0
41 94 1 0 0 0 0
42 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol
4.2 InChl
InChI=1S/C32H56O10/c1-15(2)21(42-29-27(39)24(36)20(35)14-41-29)7-6-16(3)23-25(37)26(38)28-31(23,5)11-9-22-30(4)10-8-17(33)12-18(30)19(34)13-32(22,28)40/h15-29,33-40H,6-14H2,1-5H3/t16-,17+,18-,19+,20+,21+,22-,23+,24+,25-,26-,27+,28-,29+,30+,31-,32+/m1/s1
4.3 InChlKey
QNJGKRPAAIMUAR-PFNVOVNKSA-N
4.4 Canonical SMILES
C[C@H](CC[C@@H](C(C)C)O[C@H]1[C@H]([C@H]([C@H](CO1)O)O)O)[C@H]2[C@H]([C@H]([C@@H]3[C@@]2(CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O)O)C)O)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
