3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-0.6808 4.6643 -0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5484 4.8212 1.5016 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8345 0.8008 -1.0242 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9110 -1.8074 -2.5169 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8585 -0.4259 0.6944 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8077 -1.5852 -2.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0406 -0.2753 -1.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0776 -2.1887 0.9031 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5444 -0.3459 3.5502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8605 1.1976 0.4397 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0903 1.3484 -0.9252 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0725 2.4139 -0.9758 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1967 0.4140 0.1179 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2168 2.6001 0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4132 3.7493 -0.3393 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0389 3.5664 1.0428 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6965 -0.0325 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9417 -0.9081 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1420 0.2583 1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0491 0.4349 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3945 1.9447 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4198 2.7156 -2.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8744 -0.9743 -1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2933 -0.7014 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7927 -2.1131 0.6491 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6328 -2.0339 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3235 -2.8846 1.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9464 -2.8606 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0698 0.3069 -0.5126 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7243 -0.5772 -1.5822 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9947 -1.2516 -1.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7927 -1.8813 0.3509 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0860 -0.8717 1.2849 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2066 -2.8769 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0236 -3.2097 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7525 -1.4312 2.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8428 1.7430 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7549 1.0165 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0059 3.0500 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6557 2.5234 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1573 4.2301 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2851 3.2503 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2675 0.0602 -2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0195 -0.5574 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6127 -0.1031 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5651 1.2339 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8104 -0.5907 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1167 0.9289 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5995 0.3716 2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3018 1.7404 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1601 2.7242 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4529 3.1133 -2.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7568 1.8340 -3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2208 3.4580 -2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9598 -0.7531 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8914 -0.2685 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3511 -2.9605 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8732 5.0011 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9082 4.6833 2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 -2.9333 2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0441 -3.9165 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4478 -2.4168 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6414 -3.3708 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7382 1.1534 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9409 0.0400 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3375 -2.0285 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7350 0.0033 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0731 -3.4163 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6020 -2.3594 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0789 -3.7658 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9679 -3.0696 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4722 -3.8633 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8393 -2.0347 2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5778 -2.0271 3.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2398 -2.1000 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1700 0.0567 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5308 -2.7896 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3323 -0.7209 4.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 58 1 0 0 0 0
2 16 1 0 0 0 0
2 59 1 0 0 0 0
3 21 1 0 0 0 0
3 29 1 0 0 0 0
4 23 2 0 0 0 0
5 29 1 0 0 0 0
5 33 1 0 0 0 0
6 30 1 0 0 0 0
6 75 1 0 0 0 0
7 31 1 0 0 0 0
7 76 1 0 0 0 0
8 32 1 0 0 0 0
8 77 1 0 0 0 0
9 36 1 0 0 0 0
9 78 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
17 23 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 23 1 0 0 0 0
18 26 2 0 0 0 0
19 24 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 57 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 34 2 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
30 31 1 0 0 0 0
30 65 1 0 0 0 0
31 32 1 0 0 0 0
31 66 1 0 0 0 0
32 33 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,3R,4aS,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxymethyl]-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
4.2 InChl
InChI=1S/C27H42O9/c1-6-24(2)8-7-15-14(10-24)16(29)9-18-25(15,3)11-17(30)21(32)26(18,4)13-35-23-20(31)22(33)27(5,34)19(12-28)36-23/h6,10,15,17-23,28,30-34H,1,7-9,11-13H2,2-5H3/t15-,17+,18+,19+,20-,21-,22-,23+,24-,25+,26+,27+/m0/s1
4.3 InChlKey
PCADVJLOSBNJOQ-AUOFTPJFSA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@H]2C(=C1)C(=O)C[C@@H]3[C@@]2(C[C@H]([C@@H]([C@]3(C)CO[C@H]4[C@H]([C@@H]([C@]([C@H](O4)CO)(C)O)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
